5-[[2-[(4-chlorophenyl)-fluoromethyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole

C12H11ClFN3O — CID 54455620

IUPAC5-[[2-[(4-chlorophenyl)-fluoromethyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole
SMILESFC(c1ccc(Cl)cc1)C1(Cc2ncn[nH]2)CO1
InChIInChI=1S/C12H11ClFN3O/c13-9-3-1-8(2-4-9)11(14)12(6-18-12)5-10-15-7-16-17-10/h1-4,7,11H,5-6H2,(H,15,16,17)
InChIKeyWXZFZSIAHXYTRH-UHFFFAOYSA-N
MW267.69 g/mol
LogP2.48
Rot. Bonds4

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

5-[[2-[(4-chlorophenyl)-fluoromethyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole (PubChem CID 54455620) has the molecular formula C12H11ClFN3O and a molecular weight of 267.69 g/mol. Its IUPAC name is 5-[[2-[(4-chlorophenyl)-fluoromethyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[[2-[(4-chlorophenyl)-fluoromethyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole
PubChem CID54455620
Molecular FormulaC12H11ClFN3O
Molecular Weight267.69 g/mol
Exact Mass267.06
IUPAC Name5-[[2-[(4-chlorophenyl)-fluoromethyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole
SMILESFC(c1ccc(Cl)cc1)C1(Cc2ncn[nH]2)CO1
InChIInChI=1S/C12H11ClFN3O/c13-9-3-1-8(2-4-9)11(14)12(6-18-12)5-10-15-7-16-17-10/h1-4,7,11H,5-6H2,(H,15,16,17)
InChIKeyWXZFZSIAHXYTRH-UHFFFAOYSA-N
XLogP2.48
TPSA54.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.69
LogP ≤ 52.48
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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Related Compounds

2-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-ol
CID 56982974
5-[[2-(4-chlorophenyl)-3-phenyloxiran-2-yl]methyl]-1H-1,2,4-triazole
CID 87169879
(S)-(4-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methanamine
CID 96995614
1-(1H-1,2,4-triazol-5-ylmethyl)cyclopropan-1-amine
CID 130987503
1-(3-chloro-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 54884734
5-[(4-phenyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole
CID 67832996
5-[[4-(2-chloro-1,2-difluoroethenoxy)-2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole
CID 154479233
1-(1H-1,2,4-triazol-5-ylmethyl)cyclopropan-1-amine;dihydrochloride
CID 139026713
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64517608
1-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine
CID 113438644
5-[[2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1H-1,2,4-triazole
CID 57020147
N-[[4-(difluoromethyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 115524023

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(4-chlorophenyl)-fluoromethyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[[2-[(4-chlorophenyl)-fluoromethyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole (CID 54455620) is 5-[[2-[(4-chlorophenyl)-fluoromethyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[[2-[(4-chlorophenyl)-fluoromethyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[[2-[(4-chlorophenyl)-fluoromethyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole is FC(c1ccc(Cl)cc1)C1(Cc2ncn[nH]2)CO1.
What is the InChIKey of 5-[[2-[(4-chlorophenyl)-fluoromethyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole?
The InChIKey is WXZFZSIAHXYTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O/c13-9-3-1-8(2-4-9)11(14)12(6-18-12)5-10-15-7-16-17-10/h1-4,7,11H,5-6H2,(H,15,16,17).
What are the key properties of 5-[[2-[(4-chlorophenyl)-fluoromethyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole?
5-[[2-[(4-chlorophenyl)-fluoromethyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole has a molecular weight of 267.69 g/mol, XLogP of 2.48, 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)-fluoromethyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 54455620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).