1-(3-chloro-5-fluorophenyl)-4-(chloromethyl)triazole

C9H6Cl2FN3 — CID 107370651

IUPAC1-(3-chloro-5-fluorophenyl)-4-(chloromethyl)triazole
SMILESFc1cc(Cl)cc(-n2cc(CCl)nn2)c1
InChIInChI=1S/C9H6Cl2FN3/c10-4-8-5-15(14-13-8)9-2-6(11)1-7(12)3-9/h1-3,5H,4H2
InChIKeyIMMALFJPDPVIQD-UHFFFAOYSA-N
MW246.07 g/mol
LogP2.80
Rot. Bonds2

About 1-(3-chloro-5-fluorophenyl)-4-(chloromethyl)triazole

1-(3-chloro-5-fluorophenyl)-4-(chloromethyl)triazole (PubChem CID 107370651) has the molecular formula C9H6Cl2FN3 and a molecular weight of 246.07 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-4-(chloromethyl)triazole.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-4-(chloromethyl)triazole
PubChem CID107370651
Molecular FormulaC9H6Cl2FN3
Molecular Weight246.07 g/mol
Exact Mass244.99
IUPAC Name1-(3-chloro-5-fluorophenyl)-4-(chloromethyl)triazole
SMILESFc1cc(Cl)cc(-n2cc(CCl)nn2)c1
InChIInChI=1S/C9H6Cl2FN3/c10-4-8-5-15(14-13-8)9-2-6(11)1-7(12)3-9/h1-3,5H,4H2
InChIKeyIMMALFJPDPVIQD-UHFFFAOYSA-N
XLogP2.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.07
LogP ≤ 52.80
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

3-[4-(chloromethyl)triazol-1-yl]-5-fluoropyridine
CID 130496986
N-[[1-(3-chloro-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107370975
4-(bromomethyl)-1-(3,5-difluorophenyl)triazole
CID 62402108
4-(chloromethyl)-1-(2,3,5-trifluorophenyl)triazole
CID 62814135
4-(chloromethyl)-1-[3-(difluoromethyl)-4-fluorophenyl]triazole
CID 118870094
1-(3-chloro-5-fluorophenyl)-4-(diethoxymethyl)triazole
CID 107370972
1-(4-chloro-2-fluorophenyl)-4-(chloromethyl)triazole
CID 62401748
4-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)triazole
CID 114840799
4-(bromomethyl)-1-(3-fluoro-5-methylphenyl)triazole
CID 79046943
3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid
CID 82369407
2-[1-(3-fluoro-5-methylphenyl)triazol-4-yl]ethanamine
CID 116641620
4-(chloromethyl)-1-(4-fluoro-2-iodophenyl)triazole
CID 79771317

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-4-(chloromethyl)triazole?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-4-(chloromethyl)triazole (CID 107370651) is 1-(3-chloro-5-fluorophenyl)-4-(chloromethyl)triazole.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-4-(chloromethyl)triazole?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-4-(chloromethyl)triazole is Fc1cc(Cl)cc(-n2cc(CCl)nn2)c1.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-4-(chloromethyl)triazole?
The InChIKey is IMMALFJPDPVIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2FN3/c10-4-8-5-15(14-13-8)9-2-6(11)1-7(12)3-9/h1-3,5H,4H2.
What are the key properties of 1-(3-chloro-5-fluorophenyl)-4-(chloromethyl)triazole?
1-(3-chloro-5-fluorophenyl)-4-(chloromethyl)triazole has a molecular weight of 246.07 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)-4-(chloromethyl)triazole is sourced from PubChem (CID 107370651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).