3-phenyl-5-(trichloromethyl)-1H-1,2,4-triazole

C9H6Cl3N3 — CID 59302212

IUPAC3-phenyl-5-(trichloromethyl)-1H-1,2,4-triazole
SMILESClC(Cl)(Cl)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C9H6Cl3N3/c10-9(11,12)8-13-7(14-15-8)6-4-2-1-3-5-6/h1-5H,(H,13,14,15)
InChIKeyLNYINBJKSTUJTN-UHFFFAOYSA-N
MW262.53 g/mol
LogP3.30
Rot. Bonds1

About 3-phenyl-5-(trichloromethyl)-1H-1,2,4-triazole

3-phenyl-5-(trichloromethyl)-1H-1,2,4-triazole (PubChem CID 59302212) has the molecular formula C9H6Cl3N3 and a molecular weight of 262.53 g/mol. Its IUPAC name is 3-phenyl-5-(trichloromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-phenyl-5-(trichloromethyl)-1H-1,2,4-triazole
PubChem CID59302212
Molecular FormulaC9H6Cl3N3
Molecular Weight262.53 g/mol
Exact Mass260.96
IUPAC Name3-phenyl-5-(trichloromethyl)-1H-1,2,4-triazole
SMILESClC(Cl)(Cl)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C9H6Cl3N3/c10-9(11,12)8-13-7(14-15-8)6-4-2-1-3-5-6/h1-5H,(H,13,14,15)
InChIKeyLNYINBJKSTUJTN-UHFFFAOYSA-N
XLogP3.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.53
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)butan-1-amine
CID 115431370
4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]aniline
CID 80549040
4-methyl-2-phenyl-5-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]triazole
CID 134113829
5-[(2-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazole
CID 61354179
5-(dichloromethyl)-3-phenyl-1H-1,2,4-triazole
CID 135081190
3,5-bis(4-phenylphenyl)-1H-1,2,4-triazole
CID 150089010
2-chloro-6-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
CID 107051661
4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyridine
CID 4570745
(3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrobromide
CID 146014408
5-cyclopropyl-3-phenyl-1H-1,2,4-triazole
CID 61338880
3,5-diphenyl-1H-1,2,4-triazole;2H-triazole
CID 175519989
3-phenyl-1H-1,2,4-triazole-5-sulfonyl fluoride
CID 23337879

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-(trichloromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-phenyl-5-(trichloromethyl)-1H-1,2,4-triazole (CID 59302212) is 3-phenyl-5-(trichloromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-phenyl-5-(trichloromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-phenyl-5-(trichloromethyl)-1H-1,2,4-triazole is ClC(Cl)(Cl)c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 3-phenyl-5-(trichloromethyl)-1H-1,2,4-triazole?
The InChIKey is LNYINBJKSTUJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl3N3/c10-9(11,12)8-13-7(14-15-8)6-4-2-1-3-5-6/h1-5H,(H,13,14,15).
What are the key properties of 3-phenyl-5-(trichloromethyl)-1H-1,2,4-triazole?
3-phenyl-5-(trichloromethyl)-1H-1,2,4-triazole has a molecular weight of 262.53 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-(trichloromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 59302212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).