3-(chloromethyl)-4-cyclopropyl-5-(2,4-difluoro-5-methylphenyl)-1,2,4-triazole

C13H12ClF2N3 — CID 113396615

IUPAC3-(chloromethyl)-4-cyclopropyl-5-(2,4-difluoro-5-methylphenyl)-1,2,4-triazole
SMILESCc1cc(-c2nnc(CCl)n2C2CC2)c(F)cc1F
InChIInChI=1S/C13H12ClF2N3/c1-7-4-9(11(16)5-10(7)15)13-18-17-12(6-14)19(13)8-2-3-8/h4-5,8H,2-3,6H2,1H3
InChIKeyPIWQBJOAKSGRRG-UHFFFAOYSA-N
MW283.71 g/mol
LogP3.61
Rot. Bonds3

About 3-(chloromethyl)-4-cyclopropyl-5-(2,4-difluoro-5-methylphenyl)-1,2,4-triazole

3-(chloromethyl)-4-cyclopropyl-5-(2,4-difluoro-5-methylphenyl)-1,2,4-triazole (PubChem CID 113396615) has the molecular formula C13H12ClF2N3 and a molecular weight of 283.71 g/mol. Its IUPAC name is 3-(chloromethyl)-4-cyclopropyl-5-(2,4-difluoro-5-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-cyclopropyl-5-(2,4-difluoro-5-methylphenyl)-1,2,4-triazole
PubChem CID113396615
Molecular FormulaC13H12ClF2N3
Molecular Weight283.71 g/mol
Exact Mass283.07
IUPAC Name3-(chloromethyl)-4-cyclopropyl-5-(2,4-difluoro-5-methylphenyl)-1,2,4-triazole
SMILESCc1cc(-c2nnc(CCl)n2C2CC2)c(F)cc1F
InChIInChI=1S/C13H12ClF2N3/c1-7-4-9(11(16)5-10(7)15)13-18-17-12(6-14)19(13)8-2-3-8/h4-5,8H,2-3,6H2,1H3
InChIKeyPIWQBJOAKSGRRG-UHFFFAOYSA-N
XLogP3.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 53.61
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-(chloromethyl)-4-cyclopropyl-5-(3-fluoro-4-methylphenyl)-1,2,4-triazole
CID 113301980
3-(chloromethyl)-4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole
CID 113301958
3-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 113301981
3-(5-bromo-2-methylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 115397726
3-(2-bromo-4-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 113301979
[5-(5-chloro-2-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593158
3-(2-bromo-4-chlorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 114025481
3-(chloromethyl)-4-cyclopropyl-5-(3,5-dichlorophenyl)-1,2,4-triazole
CID 115397763
3-(2-tert-butylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 115397730
2-(chloromethyl)-1-cyclobutyl-5-fluoro-6-methylbenzimidazole
CID 103593655
3-(chloromethyl)-4-cyclopropyl-5-(3,5-dibromophenyl)-1,2,4-triazole
CID 107981254
3-(5-bromo-2-fluorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole
CID 113302391

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-cyclopropyl-5-(2,4-difluoro-5-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-cyclopropyl-5-(2,4-difluoro-5-methylphenyl)-1,2,4-triazole (CID 113396615) is 3-(chloromethyl)-4-cyclopropyl-5-(2,4-difluoro-5-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-cyclopropyl-5-(2,4-difluoro-5-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-cyclopropyl-5-(2,4-difluoro-5-methylphenyl)-1,2,4-triazole is Cc1cc(-c2nnc(CCl)n2C2CC2)c(F)cc1F.
What is the InChIKey of 3-(chloromethyl)-4-cyclopropyl-5-(2,4-difluoro-5-methylphenyl)-1,2,4-triazole?
The InChIKey is PIWQBJOAKSGRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2N3/c1-7-4-9(11(16)5-10(7)15)13-18-17-12(6-14)19(13)8-2-3-8/h4-5,8H,2-3,6H2,1H3.
What are the key properties of 3-(chloromethyl)-4-cyclopropyl-5-(2,4-difluoro-5-methylphenyl)-1,2,4-triazole?
3-(chloromethyl)-4-cyclopropyl-5-(2,4-difluoro-5-methylphenyl)-1,2,4-triazole has a molecular weight of 283.71 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-cyclopropyl-5-(2,4-difluoro-5-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 113396615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).