ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7380165

CCOc1ccc(cc1)n2c(nnc2SCC(=O)Nc3cc(cc(c3)C)C)COc4ccc(cc4)C

Chemical ID:

7380165

Name [?]:

N-(3,5-dimethylphenyl)-2-[[4-(4-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

CCOc1ccc(cc1)n2c(nnc2SCC(=O)Nc3cc(cc(c3)C)C)COc4ccc(cc4)C

InChi [?]:

InChI=1/C28H30N4O3S/c1-5-34-24-12-8-23(9-13-24)32-26(17-35-25-10-6-19(2)7-11-25)30-31-28(32)36-18-27(33)29-22-15-20(3)14-21(4)16-22/h6-16H,5,17-18H2,1-4H3,(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,36,26,27,2,32,34,6,8,31,35,5,9,23,25,21,28,16,33,24,22,20,7,4,30,11,17,14,19,12,13,10,18,3,29,15/E:(3,4)(6,7)(8,9)(10,11)(12,13)(15,16)(20,21)/rA:36nCCOCCCCCCNCNNCSCCONCCCCCCCCCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s10d13;s14;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;s22;s11;s28;s29;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₀N₄O₃S
All Atoms:	66
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	14.1332
Area:	795.043
Solvation:	-5.74284
Coulombic:	-47.9694

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	502.629
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	7.43
LogP (Chemaxon):	5.69

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value