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Chemical ID: 5168361

Chemical ID:

5168361

Name [?]:

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)-acetamide

SMILES [?]:

Cc1cccc(c1C)NC(=O)CSc2nncn2N

InChi [?]:

InChI=1/C12H15N5OS/c1-8-4-3-5-10(9(8)2)15-11(18)6-19-12-16-14-7-17(12)13/h3-5,7H,6,13H2,1-2H3,(H,15,18)

InChi Info:

AuxInfo=1/1/N:1,8,4,3,5,12,17,2,7,6,10,14,19,16,9,15,18,11,13/rA:19nCCCCCCCCNCOCSCNNCNN/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₅N₅OS
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.61846
Area:	471.027
Solvation:	-3.15721
Coulombic:	-41.2058

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	277.347
H-Bond Donors:	3
H-Bond Acceptors:	3
XLogP:	1.3
LogP (Chemaxon):	0.5

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value