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Chemical ID: 7405585

CCOc1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccc(c(c3)C)C)COc4ccc(cc4)C

Chemical ID:

7405585

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccc(c(c3)C)C)COc4ccc(cc4)C

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,36,27,26,2,32,34,22,21,6,8,31,35,5,9,25,28,16,33,23,24,20,7,4,30,11,17,14,19,12,13,10,18,3,29,15/E:(6,7)(10,11)(12,13)(14,15)/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;s23;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:	14.0234
Area:	791.215
Solvation:	-5.75695
Coulombic:	-47.9311

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

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value