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

C9H11ClF3N3 — CID 115397746

IUPAC3-(chloromethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESFC(F)(F)CCc1nnc(CCl)n1C1CC1
InChIInChI=1S/C9H11ClF3N3/c10-5-8-15-14-7(3-4-9(11,12)13)16(8)6-1-2-6/h6H,1-5H2
InChIKeyUHKGWXVHHHAARO-UHFFFAOYSA-N
MW253.65 g/mol
LogP2.85
Rot. Bonds4

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

3-(chloromethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole (PubChem CID 115397746) has the molecular formula C9H11ClF3N3 and a molecular weight of 253.65 g/mol. Its IUPAC name is 3-(chloromethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
PubChem CID115397746
Molecular FormulaC9H11ClF3N3
Molecular Weight253.65 g/mol
Exact Mass253.06
IUPAC Name3-(chloromethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESFC(F)(F)CCc1nnc(CCl)n1C1CC1
InChIInChI=1S/C9H11ClF3N3/c10-5-8-15-14-7(3-4-9(11,12)13)16(8)6-1-2-6/h6H,1-5H2
InChIKeyUHKGWXVHHHAARO-UHFFFAOYSA-N
XLogP2.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 52.85
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

[4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanamine
CID 112593153
3-(chloromethyl)-4-cyclopropyl-5-(3-methoxypropyl)-1,2,4-triazole
CID 115397748
4-cyclopropyl-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
CID 115390486
3-(chloromethyl)-5-(cyclohexylmethyl)-4-cyclopropyl-1,2,4-triazole
CID 115397776
3-(chloromethyl)-4-cyclopropyl-5-(ethoxymethyl)-1,2,4-triazole
CID 115397709
3-(chloromethyl)-4-cyclopropyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazole
CID 115397808
3-(chloromethyl)-4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole
CID 113301958
3-(chloromethyl)-4-cyclopropyl-5-(2,4-difluoro-5-methylphenyl)-1,2,4-triazole
CID 113396615
3-(2-tert-butylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 115397730
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-(chloromethyl)-4-cyclopropyl-5-(3,5-dichlorophenyl)-1,2,4-triazole
CID 115397763

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole (CID 115397746) is 3-(chloromethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole is FC(F)(F)CCc1nnc(CCl)n1C1CC1.
What is the InChIKey of 3-(chloromethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The InChIKey is UHKGWXVHHHAARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3/c10-5-8-15-14-7(3-4-9(11,12)13)16(8)6-1-2-6/h6H,1-5H2.
What are the key properties of 3-(chloromethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
3-(chloromethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole has a molecular weight of 253.65 g/mol, XLogP of 2.85, 4 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-(3,3,3-trifluoropropyl)-1,2,4-triazole is sourced from PubChem (CID 115397746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).