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Chemical ID: 7100235
Chemical ID:
7100235
Name [?]:
5-amino-1-phenyl-triazole-4-carboxylic acid
SMILES [?]:
c1ccc(cc1)n2c(c(nn2)C(=O)O)N
InChi [?]:
InChI=1/C9H8N4O2/c10-8-7(9(14)15)11-12-13(8)6-4-2-1-3-5-6/h1-5H,10H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,4,9,8,12,15,10,11,7,13,14/E:(2,3)(4,5)(14,15)/rA:15nCCCCCCNCCNNCOON/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s9;d12;s12;s8;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8N4O2 |
All Atoms: | 23 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.21946 |
Area: | 364.732 |
Solvation: | -1.89883 |
Coulombic: | -50.6017 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 204.186 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 1.41 |
LogP (Chemaxon): | 1.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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