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Chemical ID: 7373877

Cc1cc(c(c(c1)C)NC(=O)CSc2nnc(n2Cc3ccccc3)c4ccccc4Cl)C

Chemical ID:

7373877

Name [?]:

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

SMILES [?]:

Cc1cc(c(c(c1)C)NC(=O)CSc2nnc(n2Cc3ccccc3)c4ccccc4Cl)C

InChi [?]:

InChI=1/C26H25ClN4OS/c1-17-13-18(2)24(19(3)14-17)28-23(32)16-33-26-30-29-25(21-11-7-8-12-22(21)27)31(26)15-20-9-5-4-6-10-20/h4-14H,15-16H2,1-3H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,8,33,23,22,24,28,29,21,25,27,30,7,3,19,12,2,6,4,20,26,31,10,5,17,14,32,9,16,15,18,11,13/E:(2,3)(5,6)(9,10)(13,14)(18,19)/rA:33nCCCCCCCCNCOCSCNNCNCCCCCCCCCCCCCClC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s20;d21;s22;d23;d20s24;s17;s26;d27;s28;d29;d26s30;s31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅ClN₄OS
All Atoms:	58
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.9373
Area:	693.989
Solvation:	-3.41242
Coulombic:	-35.5353

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	477.022
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	7.75
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

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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