5-[[2-(4-chlorophenyl)-3-phenyloxiran-2-yl]methyl]-1H-1,2,4-triazole

C17H14ClN3O — CID 87169879

IUPAC5-[[2-(4-chlorophenyl)-3-phenyloxiran-2-yl]methyl]-1H-1,2,4-triazole
SMILESClc1ccc(C2(Cc3ncn[nH]3)OC2c2ccccc2)cc1
InChIInChI=1S/C17H14ClN3O/c18-14-8-6-13(7-9-14)17(10-15-19-11-20-21-15)16(22-17)12-4-2-1-3-5-12/h1-9,11,16H,10H2,(H,19,20,21)
InChIKeyHYUZFKOPJFPZCE-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.67
Rot. Bonds4

About 5-[[2-(4-chlorophenyl)-3-phenyloxiran-2-yl]methyl]-1H-1,2,4-triazole

5-[[2-(4-chlorophenyl)-3-phenyloxiran-2-yl]methyl]-1H-1,2,4-triazole (PubChem CID 87169879) has the molecular formula C17H14ClN3O and a molecular weight of 311.77 g/mol. Its IUPAC name is 5-[[2-(4-chlorophenyl)-3-phenyloxiran-2-yl]methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[[2-(4-chlorophenyl)-3-phenyloxiran-2-yl]methyl]-1H-1,2,4-triazole
PubChem CID87169879
Molecular FormulaC17H14ClN3O
Molecular Weight311.77 g/mol
Exact Mass311.08
IUPAC Name5-[[2-(4-chlorophenyl)-3-phenyloxiran-2-yl]methyl]-1H-1,2,4-triazole
SMILESClc1ccc(C2(Cc3ncn[nH]3)OC2c2ccccc2)cc1
InChIInChI=1S/C17H14ClN3O/c18-14-8-6-13(7-9-14)17(10-15-19-11-20-21-15)16(22-17)12-4-2-1-3-5-12/h1-9,11,16H,10H2,(H,19,20,21)
InChIKeyHYUZFKOPJFPZCE-UHFFFAOYSA-N
XLogP3.67
TPSA54.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-[[2-(4-chlorophenyl)-3-phenyloxiran-2-yl]methyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[[2-(4-chlorophenyl)-3-phenyloxiran-2-yl]methyl]-1H-1,2,4-triazole (CID 87169879) is 5-[[2-(4-chlorophenyl)-3-phenyloxiran-2-yl]methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[[2-(4-chlorophenyl)-3-phenyloxiran-2-yl]methyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[[2-(4-chlorophenyl)-3-phenyloxiran-2-yl]methyl]-1H-1,2,4-triazole is Clc1ccc(C2(Cc3ncn[nH]3)OC2c2ccccc2)cc1.
What is the InChIKey of 5-[[2-(4-chlorophenyl)-3-phenyloxiran-2-yl]methyl]-1H-1,2,4-triazole?
The InChIKey is HYUZFKOPJFPZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O/c18-14-8-6-13(7-9-14)17(10-15-19-11-20-21-15)16(22-17)12-4-2-1-3-5-12/h1-9,11,16H,10H2,(H,19,20,21).
What are the key properties of 5-[[2-(4-chlorophenyl)-3-phenyloxiran-2-yl]methyl]-1H-1,2,4-triazole?
5-[[2-(4-chlorophenyl)-3-phenyloxiran-2-yl]methyl]-1H-1,2,4-triazole has a molecular weight of 311.77 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chlorophenyl)-3-phenyloxiran-2-yl]methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 87169879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).