1-benzhydryl-4-phenyltriazole

C21H17N3 — CID 54771346

IUPAC1-benzhydryl-4-phenyltriazole
SMILESc1ccc(-c2cn(C(c3ccccc3)c3ccccc3)nn2)cc1
InChIInChI=1S/C21H17N3/c1-4-10-17(11-5-1)20-16-24(23-22-20)21(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16,21H
InChIKeyYRFDSWLKCNPKCM-UHFFFAOYSA-N
MW311.39 g/mol
LogP4.58
Rot. Bonds4

About 1-benzhydryl-4-phenyltriazole

1-benzhydryl-4-phenyltriazole (PubChem CID 54771346) has the molecular formula C21H17N3 and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-benzhydryl-4-phenyltriazole.

Molecular Properties

Compound Name1-benzhydryl-4-phenyltriazole
PubChem CID54771346
Molecular FormulaC21H17N3
Molecular Weight311.39 g/mol
Exact Mass311.14
IUPAC Name1-benzhydryl-4-phenyltriazole
SMILESc1ccc(-c2cn(C(c3ccccc3)c3ccccc3)nn2)cc1
InChIInChI=1S/C21H17N3/c1-4-10-17(11-5-1)20-16-24(23-22-20)21(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16,21H
InChIKeyYRFDSWLKCNPKCM-UHFFFAOYSA-N
XLogP4.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-phenyltriazole?
The IUPAC name of 1-benzhydryl-4-phenyltriazole (CID 54771346) is 1-benzhydryl-4-phenyltriazole.
What is the SMILES notation for 1-benzhydryl-4-phenyltriazole?
The canonical SMILES for 1-benzhydryl-4-phenyltriazole is c1ccc(-c2cn(C(c3ccccc3)c3ccccc3)nn2)cc1.
What is the InChIKey of 1-benzhydryl-4-phenyltriazole?
The InChIKey is YRFDSWLKCNPKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3/c1-4-10-17(11-5-1)20-16-24(23-22-20)21(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16,21H.
What are the key properties of 1-benzhydryl-4-phenyltriazole?
1-benzhydryl-4-phenyltriazole has a molecular weight of 311.39 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-phenyltriazole is sourced from PubChem (CID 54771346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).