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Chemical ID: 4716031
Chemical ID:
4716031
Name [?]:
N-phenyl-2H-1,2,4-triazol-3-amine
SMILES [?]:
c1ccc(cc1)Nc2[nH]ncn2
InChi [?]:
InChI=1/C8H8N4/c1-2-4-7(5-3-1)11-8-9-6-10-12-8/h1-6H,(H2,9,10,11,12)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,11,4,8,12,10,7,9/E:(2,3)(4,5)/rA:12nCCCCCCNCNNCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;d8s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H8N4 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.13188 |
Area: | 318.343 |
Solvation: | -1.8267 |
Coulombic: | -28.0935 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 160.176 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 1.64 |
LogP (Chemaxon): | 1.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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