4-(3-chloropropyl)-1-(4-fluoro-3-methoxyphenyl)triazole

C12H13ClFN3O — CID 114840800

IUPAC4-(3-chloropropyl)-1-(4-fluoro-3-methoxyphenyl)triazole
SMILESCOc1cc(-n2cc(CCCCl)nn2)ccc1F
InChIInChI=1S/C12H13ClFN3O/c1-18-12-7-10(4-5-11(12)14)17-8-9(15-16-17)3-2-6-13/h4-5,7-8H,2-3,6H2,1H3
InChIKeyGQCWRWKPVACQDU-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.59
Rot. Bonds5

About 4-(3-chloropropyl)-1-(4-fluoro-3-methoxyphenyl)triazole

4-(3-chloropropyl)-1-(4-fluoro-3-methoxyphenyl)triazole (PubChem CID 114840800) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is 4-(3-chloropropyl)-1-(4-fluoro-3-methoxyphenyl)triazole.

Molecular Properties

Compound Name4-(3-chloropropyl)-1-(4-fluoro-3-methoxyphenyl)triazole
PubChem CID114840800
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC Name4-(3-chloropropyl)-1-(4-fluoro-3-methoxyphenyl)triazole
SMILESCOc1cc(-n2cc(CCCCl)nn2)ccc1F
InChIInChI=1S/C12H13ClFN3O/c1-18-12-7-10(4-5-11(12)14)17-8-9(15-16-17)3-2-6-13/h4-5,7-8H,2-3,6H2,1H3
InChIKeyGQCWRWKPVACQDU-UHFFFAOYSA-N
XLogP2.59
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)triazole
CID 114840799
3-[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]propan-1-amine
CID 114159959
3-[1-(3,4-difluorophenyl)triazol-4-yl]propan-1-ol
CID 113374463
ethyl 1-(4-fluoro-3-methoxyphenyl)triazole-4-carboxylate
CID 122241254
N-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]ethanamine
CID 66205066
2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]pyrimidine
CID 130311673
3-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-1-ol
CID 113374462
4-(chloromethyl)-1-[3-(difluoromethyl)-4-fluorophenyl]triazole
CID 118870094
3-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]propan-1-ol
CID 113374472
4-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)triazole
CID 131702510
4-(3-chloropropyl)-1-(3-nitrophenyl)triazole
CID 113374554
3-[1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]propan-1-ol
CID 113374476

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)-1-(4-fluoro-3-methoxyphenyl)triazole?
The IUPAC name of 4-(3-chloropropyl)-1-(4-fluoro-3-methoxyphenyl)triazole (CID 114840800) is 4-(3-chloropropyl)-1-(4-fluoro-3-methoxyphenyl)triazole.
What is the SMILES notation for 4-(3-chloropropyl)-1-(4-fluoro-3-methoxyphenyl)triazole?
The canonical SMILES for 4-(3-chloropropyl)-1-(4-fluoro-3-methoxyphenyl)triazole is COc1cc(-n2cc(CCCCl)nn2)ccc1F.
What is the InChIKey of 4-(3-chloropropyl)-1-(4-fluoro-3-methoxyphenyl)triazole?
The InChIKey is GQCWRWKPVACQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c1-18-12-7-10(4-5-11(12)14)17-8-9(15-16-17)3-2-6-13/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 4-(3-chloropropyl)-1-(4-fluoro-3-methoxyphenyl)triazole?
4-(3-chloropropyl)-1-(4-fluoro-3-methoxyphenyl)triazole has a molecular weight of 269.71 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)-1-(4-fluoro-3-methoxyphenyl)triazole is sourced from PubChem (CID 114840800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).