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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Related Compounds

1-[[(4S,5R)-5-(2,4-dichlorophenyl)-4-phenyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 3007670
1-[[2-(2-chlorophenyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 87405820
1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 86648918
1-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 23729127
1-[[(4S,5S)-4-(4-chlorophenyl)-5-propan-2-yl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 21148987
4,5-bis(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one
CID 13422749
1-[(2-phenyl-1,3-dioxol-2-yl)methyl]-1,2,4-triazole
CID 156783536
5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;1-[[(2R,3S)-3-(4-fluorophenyl)-2-(3,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 42609950
1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole
CID 67814442
(4R,5R)-5-(2,4-dichlorophenyl)-2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidine
CID 67821810
5-[[2-(4-chlorophenyl)-3-phenyloxiran-2-yl]methyl]-1H-1,2,4-triazole
CID 87169879
3-(4-chlorophenyl)-5-(4-fluorophenyl)-2-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazolidine
CID 14200000

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).