3-(chloromethyl)-4-(3-fluorophenyl)-5-methyl-1,2,4-triazole

C10H9ClFN3 — CID 83968053

IUPAC3-(chloromethyl)-4-(3-fluorophenyl)-5-methyl-1,2,4-triazole
SMILESCc1nnc(CCl)n1-c1cccc(F)c1
InChIInChI=1S/C10H9ClFN3/c1-7-13-14-10(6-11)15(7)9-4-2-3-8(12)5-9/h2-5H,6H2,1H3
InChIKeyLFPAVSAEEWOTSZ-UHFFFAOYSA-N
MW225.65 g/mol
LogP2.45
Rot. Bonds2

About 3-(chloromethyl)-4-(3-fluorophenyl)-5-methyl-1,2,4-triazole

3-(chloromethyl)-4-(3-fluorophenyl)-5-methyl-1,2,4-triazole (PubChem CID 83968053) has the molecular formula C10H9ClFN3 and a molecular weight of 225.65 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(3-fluorophenyl)-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-(3-fluorophenyl)-5-methyl-1,2,4-triazole
PubChem CID83968053
Molecular FormulaC10H9ClFN3
Molecular Weight225.65 g/mol
Exact Mass225.05
IUPAC Name3-(chloromethyl)-4-(3-fluorophenyl)-5-methyl-1,2,4-triazole
SMILESCc1nnc(CCl)n1-c1cccc(F)c1
InChIInChI=1S/C10H9ClFN3/c1-7-13-14-10(6-11)15(7)9-4-2-3-8(12)5-9/h2-5H,6H2,1H3
InChIKeyLFPAVSAEEWOTSZ-UHFFFAOYSA-N
XLogP2.45
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.65
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-4-(3-fluorophenyl)-5-methyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole
CID 83968054
3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole
CID 79021080
4-(chloromethyl)-1-(3-fluorophenyl)-5-methyltriazole
CID 56769520
5-chloro-2-(chloromethyl)-1-(3-fluorophenyl)benzimidazole
CID 43659691
3-(chloromethyl)-4-ethyl-5-(3-fluorophenyl)-1,2,4-triazole
CID 115398189
3-(chloromethyl)-4-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole
CID 83968081
4-(chloromethyl)-1-(3-fluorophenyl)-5-methylpyrazole
CID 66437732
3-(chloromethyl)-4-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazole
CID 83968086
3-(chloromethyl)-5-cyclobutyl-4-(3-methylphenyl)-1,2,4-triazole
CID 83968139
2-(2-chloroethyl)-5-fluoro-1-(3-fluorophenyl)benzimidazole
CID 43666727
3-chloro-4-(3-fluorophenyl)-5-phenyl-1,2,4-triazole
CID 63384103
3-(2-bromo-6-fluorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole
CID 114561401

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-(3-fluorophenyl)-5-methyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-(3-fluorophenyl)-5-methyl-1,2,4-triazole (CID 83968053) is 3-(chloromethyl)-4-(3-fluorophenyl)-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-(3-fluorophenyl)-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-(3-fluorophenyl)-5-methyl-1,2,4-triazole is Cc1nnc(CCl)n1-c1cccc(F)c1.
What is the InChIKey of 3-(chloromethyl)-4-(3-fluorophenyl)-5-methyl-1,2,4-triazole?
The InChIKey is LFPAVSAEEWOTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN3/c1-7-13-14-10(6-11)15(7)9-4-2-3-8(12)5-9/h2-5H,6H2,1H3.
What are the key properties of 3-(chloromethyl)-4-(3-fluorophenyl)-5-methyl-1,2,4-triazole?
3-(chloromethyl)-4-(3-fluorophenyl)-5-methyl-1,2,4-triazole has a molecular weight of 225.65 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(3-fluorophenyl)-5-methyl-1,2,4-triazole is sourced from PubChem (CID 83968053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).