4-(1-chloropropyl)-1-[(5-fluoro-2-methylphenyl)methyl]triazole

C13H15ClFN3 — CID 105374826

IUPAC4-(1-chloropropyl)-1-[(5-fluoro-2-methylphenyl)methyl]triazole
SMILESCCC(Cl)c1cn(Cc2cc(F)ccc2C)nn1
InChIInChI=1S/C13H15ClFN3/c1-3-12(14)13-8-18(17-16-13)7-10-6-11(15)5-4-9(10)2/h4-6,8,12H,3,7H2,1-2H3
InChIKeyWRXCMXHJWROKPR-UHFFFAOYSA-N
MW267.74 g/mol
LogP3.46
Rot. Bonds4

About 4-(1-chloropropyl)-1-[(5-fluoro-2-methylphenyl)methyl]triazole

4-(1-chloropropyl)-1-[(5-fluoro-2-methylphenyl)methyl]triazole (PubChem CID 105374826) has the molecular formula C13H15ClFN3 and a molecular weight of 267.74 g/mol. Its IUPAC name is 4-(1-chloropropyl)-1-[(5-fluoro-2-methylphenyl)methyl]triazole.

Molecular Properties

Compound Name4-(1-chloropropyl)-1-[(5-fluoro-2-methylphenyl)methyl]triazole
PubChem CID105374826
Molecular FormulaC13H15ClFN3
Molecular Weight267.74 g/mol
Exact Mass267.09
IUPAC Name4-(1-chloropropyl)-1-[(5-fluoro-2-methylphenyl)methyl]triazole
SMILESCCC(Cl)c1cn(Cc2cc(F)ccc2C)nn1
InChIInChI=1S/C13H15ClFN3/c1-3-12(14)13-8-18(17-16-13)7-10-6-11(15)5-4-9(10)2/h4-6,8,12H,3,7H2,1-2H3
InChIKeyWRXCMXHJWROKPR-UHFFFAOYSA-N
XLogP3.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 105374772
1-[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]propan-1-ol
CID 114858232
1-[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanol
CID 114858230
4-(1-chloropropyl)-1-(2-phenylsulfanylethyl)triazole
CID 113482962
4-(1-chloroethyl)-3,5-diethyl-1-[(5-fluoro-2-methylphenyl)methyl]pyrazole
CID 105375133
1-[(2-bromo-4-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole
CID 62730571
N-[[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 105375094
5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 113482931
4-(1-chloroethyl)-1-[(5-fluoro-2-methylphenyl)methyl]piperidine
CID 106838045
4-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]triazole
CID 62400645
1-[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]propan-1-amine
CID 106227853
1-[(2,5-dimethylphenyl)methyl]triazol-4-amine
CID 79529269

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloropropyl)-1-[(5-fluoro-2-methylphenyl)methyl]triazole?
The IUPAC name of 4-(1-chloropropyl)-1-[(5-fluoro-2-methylphenyl)methyl]triazole (CID 105374826) is 4-(1-chloropropyl)-1-[(5-fluoro-2-methylphenyl)methyl]triazole.
What is the SMILES notation for 4-(1-chloropropyl)-1-[(5-fluoro-2-methylphenyl)methyl]triazole?
The canonical SMILES for 4-(1-chloropropyl)-1-[(5-fluoro-2-methylphenyl)methyl]triazole is CCC(Cl)c1cn(Cc2cc(F)ccc2C)nn1.
What is the InChIKey of 4-(1-chloropropyl)-1-[(5-fluoro-2-methylphenyl)methyl]triazole?
The InChIKey is WRXCMXHJWROKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-3-12(14)13-8-18(17-16-13)7-10-6-11(15)5-4-9(10)2/h4-6,8,12H,3,7H2,1-2H3.
What are the key properties of 4-(1-chloropropyl)-1-[(5-fluoro-2-methylphenyl)methyl]triazole?
4-(1-chloropropyl)-1-[(5-fluoro-2-methylphenyl)methyl]triazole has a molecular weight of 267.74 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloropropyl)-1-[(5-fluoro-2-methylphenyl)methyl]triazole is sourced from PubChem (CID 105374826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).