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Chemical ID: 4458812

Cc1cc(c(c(c1)C)NC(=O)CSc2nnc(n2C)c3ccc(cc3)Cl)C

Chemical ID:

4458812

Name [?]:

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

SMILES [?]:

Cc1cc(c(c(c1)C)NC(=O)CSc2nnc(n2C)c3ccc(cc3)Cl)C

InChi [?]:

InChI=1/C20H21ClN4OS/c1-12-9-13(2)18(14(3)10-12)22-17(26)11-27-20-24-23-19(25(20)4)15-5-7-16(21)8-6-15/h5-10H,11H2,1-4H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,8,27,19,21,25,22,24,7,3,12,2,6,4,20,23,10,5,17,14,26,9,16,15,18,11,13/E:(2,3)(5,6)(7,8)(9,10)(13,14)/rA:27nCCCCCCCCNCOCSCNNCNCCCCCCCClC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s17;s20;d21;s22;d23;d20s24;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁ClN₄OS
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6536
Area:	626.724
Solvation:	-3.0145
Coulombic:	-33.7654

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	400.926
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.04
LogP (Chemaxon):	3.92

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

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

Chemical Mix	Source	External ID	Descriptor	Value