1-benzhydryl-1,2,4-triazole

C15H13N3 — CID 3361302

IUPAC1-benzhydryl-1,2,4-triazole
SMILESc1ccc(C(c2ccccc2)n2cncn2)cc1
InChIInChI=1S/C15H13N3/c1-3-7-13(8-4-1)15(18-12-16-11-17-18)14-9-5-2-6-10-14/h1-12,15H
InChIKeyJSUBMVCFGBTKEB-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.92
Rot. Bonds3

About 1-benzhydryl-1,2,4-triazole

1-benzhydryl-1,2,4-triazole (PubChem CID 3361302) has the molecular formula C15H13N3 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-benzhydryl-1,2,4-triazole.

Molecular Properties

Compound Name1-benzhydryl-1,2,4-triazole
PubChem CID3361302
Molecular FormulaC15H13N3
Molecular Weight235.29 g/mol
Exact Mass235.11
IUPAC Name1-benzhydryl-1,2,4-triazole
SMILESc1ccc(C(c2ccccc2)n2cncn2)cc1
InChIInChI=1S/C15H13N3/c1-3-7-13(8-4-1)15(18-12-16-11-17-18)14-9-5-2-6-10-14/h1-12,15H
InChIKeyJSUBMVCFGBTKEB-UHFFFAOYSA-N
XLogP2.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-1,2,4-triazole?
The IUPAC name of 1-benzhydryl-1,2,4-triazole (CID 3361302) is 1-benzhydryl-1,2,4-triazole.
What is the SMILES notation for 1-benzhydryl-1,2,4-triazole?
The canonical SMILES for 1-benzhydryl-1,2,4-triazole is c1ccc(C(c2ccccc2)n2cncn2)cc1.
What is the InChIKey of 1-benzhydryl-1,2,4-triazole?
The InChIKey is JSUBMVCFGBTKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3/c1-3-7-13(8-4-1)15(18-12-16-11-17-18)14-9-5-2-6-10-14/h1-12,15H.
What are the key properties of 1-benzhydryl-1,2,4-triazole?
1-benzhydryl-1,2,4-triazole has a molecular weight of 235.29 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-1,2,4-triazole is sourced from PubChem (CID 3361302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).