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

C17H12Cl3N3O — CID 87405820

IUPAC1-[[2-(2-chlorophenyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
SMILESClc1ccc(C2OC2(Cn2cncn2)c2ccccc2Cl)c(Cl)c1
InChIInChI=1S/C17H12Cl3N3O/c18-11-5-6-12(15(20)7-11)16-17(24-16,8-23-10-21-9-22-23)13-3-1-2-4-14(13)19/h1-7,9-10,16H,8H2
InChIKeyWPWWMIVFZBWQLH-UHFFFAOYSA-N
MW380.66 g/mol
LogP4.91
Rot. Bonds4

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

1-[[2-(2-chlorophenyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole (PubChem CID 87405820) has the molecular formula C17H12Cl3N3O and a molecular weight of 380.66 g/mol. Its IUPAC name is 1-[[2-(2-chlorophenyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[2-(2-chlorophenyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
PubChem CID87405820
Molecular FormulaC17H12Cl3N3O
Molecular Weight380.66 g/mol
Exact Mass379.00
IUPAC Name1-[[2-(2-chlorophenyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
SMILESClc1ccc(C2OC2(Cn2cncn2)c2ccccc2Cl)c(Cl)c1
InChIInChI=1S/C17H12Cl3N3O/c18-11-5-6-12(15(20)7-11)16-17(24-16,8-23-10-21-9-22-23)13-3-1-2-4-14(13)19/h1-7,9-10,16H,8H2
InChIKeyWPWWMIVFZBWQLH-UHFFFAOYSA-N
XLogP4.91
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.66
LogP ≤ 54.91
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
(4R,5R)-5-(2,4-dichlorophenyl)-2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidine
CID 67821810
1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole
CID 13232416
1-[[(2S,3R)-3-(2-methylphenyl)-2-(2,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 23634496
(4S,5R)-4-(2,4-dichlorophenyl)-5-propyl-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one
CID 3007657
1-[[3-(2-chlorophenyl)-2-(2-fluorocyclohexa-1,5-dien-1-yl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 143598267
1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 86648918
1-[[(2R,3S)-2-(2,3-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole
CID 86757717
1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluoro(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 10831124
4,5-bis(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one
CID 13422749
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 736787
1-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 736786

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-chlorophenyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[2-(2-chlorophenyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole (CID 87405820) is 1-[[2-(2-chlorophenyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[2-(2-chlorophenyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[2-(2-chlorophenyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole is Clc1ccc(C2OC2(Cn2cncn2)c2ccccc2Cl)c(Cl)c1.
What is the InChIKey of 1-[[2-(2-chlorophenyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The InChIKey is WPWWMIVFZBWQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3N3O/c18-11-5-6-12(15(20)7-11)16-17(24-16,8-23-10-21-9-22-23)13-3-1-2-4-14(13)19/h1-7,9-10,16H,8H2.
What are the key properties of 1-[[2-(2-chlorophenyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
1-[[2-(2-chlorophenyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole has a molecular weight of 380.66 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-chlorophenyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 87405820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).