ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3843165

COc1ccc(cc1)n2c(nnc2SCC(=O)Nc3cc(ccc3OC)OC)Cc4ccccc4

Chemical ID:

3843165

Name [?]:

2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)-acetamide

SMILES [?]:

COc1ccc(cc1)n2c(nnc2SCC(=O)Nc3cc(ccc3OC)OC)Cc4ccccc4

InChi [?]:

InChI=1/C26H26N4O4S/c1-32-20-11-9-19(10-12-20)30-24(15-18-7-5-4-6-8-18)28-29-26(30)35-17-25(31)27-22-16-21(33-2)13-14-23(22)34-3/h4-14,16H,15,17H2,1-3H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,28,26,33,32,34,31,35,5,7,4,8,22,23,29,20,15,30,6,3,21,19,24,10,16,13,18,11,12,9,17,2,27,25,14/E:(5,6)(7,8)(9,10)(11,12)/rA:35nCOCCCCCCNCNNCSCCONCCCCCCOCOCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s13;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;s25;s21;s27;s10;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆N₄O₄S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2693
Area:	734.524
Solvation:	-7.0938
Coulombic:	-54.0491

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	490.575
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.65
LogP (Chemaxon):	3.78

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