Chemical ID: 5103041

c1ccc(cc1)Cc2nnc(n2N)SCC(=O)O
Chemical ID:
5103041
Name [?]:
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILES [?]:
c1ccc(cc1)Cc2nnc(n2N)SCC(=O)O
InChi [?]:
InChI=1/C11H12N4O2S/c12-15-9(6-8-4-2-1-3-5-8)13-14-11(15)18-7-10(16)17/h1-5H,6-7,12H2,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,7,15,4,8,16,11,13,9,10,12,17,18,14/E:(2,3)(4,5)(16,17)/rA:18nCCCCCCCCNNCNNSCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s8s11;s12;s11;s14;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H12N4O2S
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:8.03818
Area:451.06
Solvation:-3.23833
Coulombic:-48.4684
Bond Count [?]
All:19
Single:13
Double:6
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:264.305
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:1.05
LogP (Chemaxon):-0.37

Name Annotations

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Descriptor Annotations

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