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Chemical ID: 5148040
Chemical ID:
5148040
Name [?]:
4-methyl-1-phenyl-triazole
SMILES [?]:
Cc1cn(nn1)c2ccccc2
InChi [?]:
InChI=1/C9H9N3/c1-8-7-12(11-10-8)9-5-3-2-4-6-9/h2-7H,1H3
InChi Info:
AuxInfo=1/0/N:1,10,9,11,8,12,3,2,7,6,5,4/E:(3,4)(5,6)/rA:12nCCCNNNCCCCCC/rB:s1;d2;s3;s4;s2d5;s4;s7;d8;s9;d10;d7s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9N3 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.24341 |
Area: | 323.584 |
Solvation: | -1.84618 |
Coulombic: | -3.97302 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 159.188 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 1.7 |
LogP (Chemaxon): | 1.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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