1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole

C17H14ClN3O — CID 13232416

IUPAC1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole
SMILESClc1ccc(C2OC2(Cn2cncn2)c2ccccc2)cc1
InChIInChI=1S/C17H14ClN3O/c18-15-8-6-13(7-9-15)16-17(22-16,10-21-12-19-11-20-21)14-4-2-1-3-5-14/h1-9,11-12,16H,10H2
InChIKeyPRHYPTJXCWSQKU-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.60
Rot. Bonds4

About 1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole

1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole (PubChem CID 13232416) has the molecular formula C17H14ClN3O and a molecular weight of 311.77 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole
PubChem CID13232416
Molecular FormulaC17H14ClN3O
Molecular Weight311.77 g/mol
Exact Mass311.08
IUPAC Name1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole
SMILESClc1ccc(C2OC2(Cn2cncn2)c2ccccc2)cc1
InChIInChI=1S/C17H14ClN3O/c18-15-8-6-13(7-9-15)16-17(22-16,10-21-12-19-11-20-21)14-4-2-1-3-5-14/h1-9,11-12,16H,10H2
InChIKeyPRHYPTJXCWSQKU-UHFFFAOYSA-N
XLogP3.60
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole (CID 13232416) is 1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole is Clc1ccc(C2OC2(Cn2cncn2)c2ccccc2)cc1.
What is the InChIKey of 1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole?
The InChIKey is PRHYPTJXCWSQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O/c18-15-8-6-13(7-9-15)16-17(22-16,10-21-12-19-11-20-21)14-4-2-1-3-5-14/h1-9,11-12,16H,10H2.
What are the key properties of 1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole?
1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole has a molecular weight of 311.77 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 13232416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).