2-benzyl-4-(4-chlorophenyl)-5-phenyltriazole

C21H16ClN3 — CID 24955221

IUPAC2-benzyl-4-(4-chlorophenyl)-5-phenyltriazole
SMILESClc1ccc(-c2nn(Cc3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C21H16ClN3/c22-19-13-11-18(12-14-19)21-20(17-9-5-2-6-10-17)23-25(24-21)15-16-7-3-1-4-8-16/h1-14H,15H2
InChIKeyCDAZGOFOQGDLFB-UHFFFAOYSA-N
MW345.83 g/mol
LogP5.31
Rot. Bonds4

About 2-benzyl-4-(4-chlorophenyl)-5-phenyltriazole

2-benzyl-4-(4-chlorophenyl)-5-phenyltriazole (PubChem CID 24955221) has the molecular formula C21H16ClN3 and a molecular weight of 345.83 g/mol. Its IUPAC name is 2-benzyl-4-(4-chlorophenyl)-5-phenyltriazole.

Molecular Properties

Compound Name2-benzyl-4-(4-chlorophenyl)-5-phenyltriazole
PubChem CID24955221
Molecular FormulaC21H16ClN3
Molecular Weight345.83 g/mol
Exact Mass345.10
IUPAC Name2-benzyl-4-(4-chlorophenyl)-5-phenyltriazole
SMILESClc1ccc(-c2nn(Cc3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C21H16ClN3/c22-19-13-11-18(12-14-19)21-20(17-9-5-2-6-10-17)23-25(24-21)15-16-7-3-1-4-8-16/h1-14H,15H2
InChIKeyCDAZGOFOQGDLFB-UHFFFAOYSA-N
XLogP5.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.83
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(4-chlorophenyl)-5-phenyltriazole?
The IUPAC name of 2-benzyl-4-(4-chlorophenyl)-5-phenyltriazole (CID 24955221) is 2-benzyl-4-(4-chlorophenyl)-5-phenyltriazole.
What is the SMILES notation for 2-benzyl-4-(4-chlorophenyl)-5-phenyltriazole?
The canonical SMILES for 2-benzyl-4-(4-chlorophenyl)-5-phenyltriazole is Clc1ccc(-c2nn(Cc3ccccc3)nc2-c2ccccc2)cc1.
What is the InChIKey of 2-benzyl-4-(4-chlorophenyl)-5-phenyltriazole?
The InChIKey is CDAZGOFOQGDLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3/c22-19-13-11-18(12-14-19)21-20(17-9-5-2-6-10-17)23-25(24-21)15-16-7-3-1-4-8-16/h1-14H,15H2.
What are the key properties of 2-benzyl-4-(4-chlorophenyl)-5-phenyltriazole?
2-benzyl-4-(4-chlorophenyl)-5-phenyltriazole has a molecular weight of 345.83 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4-chlorophenyl)-5-phenyltriazole is sourced from PubChem (CID 24955221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).