Chemical ID: 3957081

Cc1nnc(n1c2ccc(cc2)C#N)SCC(=O)O
Chemical ID:
3957081
Name [?]:
2-[[4-(4-cyanophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILES [?]:
Cc1nnc(n1c2ccc(cc2)C#N)SCC(=O)O
InChi [?]:
InChI=1/C12H10N4O2S/c1-8-14-15-12(19-7-11(17)18)16(8)10-4-2-9(6-13)3-5-10/h2-5H,7H2,1H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,9,11,8,12,13,16,2,10,7,17,5,14,3,4,6,18,19,15/E:(2,3)(4,5)(17,18)/rA:19nCCNNCNCCCCCCCNSCCOO/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s10;t13;s5;s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H10N4O2S
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:8.69965
Area:470.906
Solvation:-3.07301
Coulombic:-40.1153
Bond Count [?]
All:20
Single:13
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:274.3
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.75
LogP (Chemaxon):0.73

Name Annotations

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Descriptor Annotations

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