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

C13H13ClFN3 — CID 113301958

IUPAC3-(chloromethyl)-4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-c2nnc(CCl)n2C2CC2)c1F
InChIInChI=1S/C13H13ClFN3/c1-8-3-2-4-10(12(8)15)13-17-16-11(7-14)18(13)9-5-6-9/h2-4,9H,5-7H2,1H3
InChIKeyYGSRKNYHUFTHNV-UHFFFAOYSA-N
MW265.72 g/mol
LogP3.47
Rot. Bonds3

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

3-(chloromethyl)-4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole (PubChem CID 113301958) has the molecular formula C13H13ClFN3 and a molecular weight of 265.72 g/mol. Its IUPAC name is 3-(chloromethyl)-4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole
PubChem CID113301958
Molecular FormulaC13H13ClFN3
Molecular Weight265.72 g/mol
Exact Mass265.08
IUPAC Name3-(chloromethyl)-4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-c2nnc(CCl)n2C2CC2)c1F
InChIInChI=1S/C13H13ClFN3/c1-8-3-2-4-10(12(8)15)13-17-16-11(7-14)18(13)9-5-6-9/h2-4,9H,5-7H2,1H3
InChIKeyYGSRKNYHUFTHNV-UHFFFAOYSA-N
XLogP3.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 53.47
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-(2,4-difluoro-5-methylphenyl)-1,2,4-triazole
CID 113396615
4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole-3-sulfonyl chloride
CID 113366068
3-(2-tert-butylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 115397730
3-(5-bromo-2-methylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 115397726
3-(chloromethyl)-4-cyclopropyl-5-(3-fluoro-4-methylphenyl)-1,2,4-triazole
CID 113301980
3-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 113301981
3-(2-bromo-4-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 113301979
3-(bromomethyl)-5-(2-chloro-3-fluorophenyl)-4-cyclopropyl-1,2,4-triazole
CID 115399287
3-(bromomethyl)-4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazole
CID 115399185
[4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396283
3-(2-bromo-4-chlorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 114025481
3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazole
CID 113302390

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole (CID 113301958) is 3-(chloromethyl)-4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole is Cc1cccc(-c2nnc(CCl)n2C2CC2)c1F.
What is the InChIKey of 3-(chloromethyl)-4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole?
The InChIKey is YGSRKNYHUFTHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3/c1-8-3-2-4-10(12(8)15)13-17-16-11(7-14)18(13)9-5-6-9/h2-4,9H,5-7H2,1H3.
What are the key properties of 3-(chloromethyl)-4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole?
3-(chloromethyl)-4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole has a molecular weight of 265.72 g/mol, XLogP of 3.47, 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-fluoro-3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 113301958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).