Chemical ID: 6845938

CCc1ccc(cc1)NC(=O)CSc2nncn2N
Chemical ID:
6845938
Name [?]:
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)-acetamide
SMILES [?]:
CCc1ccc(cc1)NC(=O)CSc2nncn2N
InChi [?]:
InChI=1/C12H15N5OS/c1-2-9-3-5-10(6-4-9)15-11(18)7-19-12-16-14-8-17(12)13/h3-6,8H,2,7,13H2,1H3,(H,15,18)
InChi Info:
AuxInfo=1/1/N:1,2,4,8,5,7,12,17,3,6,10,14,19,16,9,15,18,11,13/E:(3,4)(5,6)/rA:19nCCCCCCCCNCOCSCNNCNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H15N5OS
All Atoms:34
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:8.84666
Area:480.622
Solvation:-3.16889
Coulombic:-41.6079
Bond Count [?]
All:20
Single:14
Double:6
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:277.347
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:1.54
LogP (Chemaxon):1.08

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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