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Chemical ID: 3954049
Chemical ID:
3954049
Name [?]:
5-amino-1-(4-fluorophenyl)-triazole-4-carboxamide
SMILES [?]:
c1cc(ccc1n2c(c(nn2)C(=O)N)N)F
InChi [?]:
InChI=1/C9H8FN5O/c10-5-1-3-6(4-2-5)15-8(11)7(9(12)16)13-14-15/h1-4H,11H2,(H2,12,16)
InChi Info:
AuxInfo=1/1/N:2,4,1,5,3,6,9,8,12,16,15,14,10,11,7,13/E:(1,2)(3,4)/rA:16nCCCCCCNCCNNCONNF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;s7d10;s9;d12;s12;s8;s3;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8FN5O |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.70367 |
Area: | 373.056 |
Solvation: | -2.62274 |
Coulombic: | -51.9665 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 221.191 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 3 |
XLogP: | 0.63 |
LogP (Chemaxon): | 0.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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