1-[(4-chlorophenyl)methyl]-3,5-diphenyl-1,2,4-triazole

C21H16ClN3 — CID 856003

IUPAC1-[(4-chlorophenyl)methyl]-3,5-diphenyl-1,2,4-triazole
SMILESClc1ccc(Cn2nc(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C21H16ClN3/c22-19-13-11-16(12-14-19)15-25-21(18-9-5-2-6-10-18)23-20(24-25)17-7-3-1-4-8-17/h1-14H,15H2
InChIKeyWBWIWMRMTGVMTA-UHFFFAOYSA-N
MW345.83 g/mol
LogP5.31
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3,5-diphenyl-1,2,4-triazole

1-[(4-chlorophenyl)methyl]-3,5-diphenyl-1,2,4-triazole (PubChem CID 856003) has the molecular formula C21H16ClN3 and a molecular weight of 345.83 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3,5-diphenyl-1,2,4-triazole
PubChem CID856003
Molecular FormulaC21H16ClN3
Molecular Weight345.83 g/mol
Exact Mass345.10
IUPAC Name1-[(4-chlorophenyl)methyl]-3,5-diphenyl-1,2,4-triazole
SMILESClc1ccc(Cn2nc(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C21H16ClN3/c22-19-13-11-16(12-14-19)15-25-21(18-9-5-2-6-10-18)23-20(24-25)17-7-3-1-4-8-17/h1-14H,15H2
InChIKeyWBWIWMRMTGVMTA-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 1-[(4-chlorophenyl)methyl]-3,5-diphenyl-1,2,4-triazole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3,5-diphenyl-1,2,4-triazole (CID 856003) is 1-[(4-chlorophenyl)methyl]-3,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3,5-diphenyl-1,2,4-triazole is Clc1ccc(Cn2nc(-c3ccccc3)nc2-c2ccccc2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3,5-diphenyl-1,2,4-triazole?
The InChIKey is WBWIWMRMTGVMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3/c22-19-13-11-16(12-14-19)15-25-21(18-9-5-2-6-10-18)23-20(24-25)17-7-3-1-4-8-17/h1-14H,15H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3,5-diphenyl-1,2,4-triazole?
1-[(4-chlorophenyl)methyl]-3,5-diphenyl-1,2,4-triazole 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 1-[(4-chlorophenyl)methyl]-3,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 856003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).