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Chemical ID: 4668921
Chemical ID:
4668921
Name [?]:
N-phenyl-2H-1,2,4-triazole-3-carboxamide
SMILES [?]:
c1ccc(cc1)NC(=O)c2[nH]ncn2
InChi [?]:
InChI=1/C9H8N4O/c14-9(8-10-6-11-13-8)12-7-4-2-1-3-5-7/h1-6H,(H,12,14)(H,10,11,13)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,13,4,10,8,14,12,7,11,9/E:(2,3)(4,5)/rA:14nCCCCCCNCOCNNCN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;d12;d10s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8N4O |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.80018 |
Area: | 355.542 |
Solvation: | -2.08837 |
Coulombic: | -38.9217 |
Bond Count [?]
All: | 15 |
Single: | 9 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 188.186 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 0.92 |
LogP (Chemaxon): | 1.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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