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Chemical ID: 4791097

Cc1cc(c(c(c1)C)NC(=O)CSc2nnc(n2c3ccc(cc3)OC)c4cccc(c4)OC)C

Chemical ID:

4791097

Name [?]:

2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)-acetamide

SMILES [?]:

Cc1cc(c(c(c1)C)NC(=O)CSc2nnc(n2c3ccc(cc3)OC)c4cccc(c4)OC)C

InChi [?]:

InChI=1/C27H28N4O3S/c1-17-13-18(2)25(19(3)14-17)28-24(32)16-35-27-30-29-26(20-7-6-8-23(15-20)34-5)31(27)21-9-11-22(33-4)12-10-21/h6-15H,16H2,1-5H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,8,35,26,34,29,28,30,20,24,21,23,7,3,32,12,2,6,4,27,19,22,31,10,5,17,14,9,16,15,18,11,25,33,13/E:(2,3)(9,10)(11,12)(13,14)(18,19)/rA:35nCCCCCCCCNCOCSCNNCNCCCCCCOCCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s22;s25;s17;s27;d28;s29;d30;d27s31;s31;s33;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₄O₃S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	12.4994
Area:	730.809
Solvation:	-5.7708
Coulombic:	-47.3105

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	488.602
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.82
LogP (Chemaxon):	4.3

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value