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

C12H12Cl2FN3 — CID 113302114

IUPAC3-(5-chloro-2-fluorophenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CCl)nnc1-c1cc(Cl)ccc1F
InChIInChI=1S/C12H12Cl2FN3/c1-2-5-18-11(7-13)16-17-12(18)9-6-8(14)3-4-10(9)15/h3-4,6H,2,5,7H2,1H3
InChIKeySSBPIKCEXFTHAF-UHFFFAOYSA-N
MW288.15 g/mol
LogP3.89
Rot. Bonds4

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

3-(5-chloro-2-fluorophenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole (PubChem CID 113302114) has the molecular formula C12H12Cl2FN3 and a molecular weight of 288.15 g/mol. Its IUPAC name is 3-(5-chloro-2-fluorophenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-chloro-2-fluorophenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
PubChem CID113302114
Molecular FormulaC12H12Cl2FN3
Molecular Weight288.15 g/mol
Exact Mass287.04
IUPAC Name3-(5-chloro-2-fluorophenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CCl)nnc1-c1cc(Cl)ccc1F
InChIInChI=1S/C12H12Cl2FN3/c1-2-5-18-11(7-13)16-17-12(18)9-6-8(14)3-4-10(9)15/h3-4,6H,2,5,7H2,1H3
InChIKeySSBPIKCEXFTHAF-UHFFFAOYSA-N
XLogP3.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 53.89
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

[5-(5-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 82891451
3-(chloromethyl)-5-(3,5-dichlorophenyl)-4-propyl-1,2,4-triazole
CID 113302094
3-(chloromethyl)-5-(2-fluoro-4-nitrophenyl)-4-propyl-1,2,4-triazole
CID 115398343
3-(chloromethyl)-5-(2,5-dichlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397493
3-(bromomethyl)-5-(2,4-dichlorophenyl)-4-propyl-1,2,4-triazole
CID 113302502
3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole
CID 115398319
3-(chloromethyl)-5-(5-chloro-2-methylphenyl)-4-methyl-1,2,4-triazole
CID 82890305
3-(chloromethyl)-4-ethyl-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole
CID 115398129
3-(chloromethyl)-5-(2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397456
3-(5-bromo-2-methoxyphenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 112742100
3-(chloromethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole
CID 115398022
3-(bromomethyl)-5-(2,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302498

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluorophenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(5-chloro-2-fluorophenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole (CID 113302114) is 3-(5-chloro-2-fluorophenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(5-chloro-2-fluorophenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(5-chloro-2-fluorophenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole is CCCn1c(CCl)nnc1-c1cc(Cl)ccc1F.
What is the InChIKey of 3-(5-chloro-2-fluorophenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole?
The InChIKey is SSBPIKCEXFTHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FN3/c1-2-5-18-11(7-13)16-17-12(18)9-6-8(14)3-4-10(9)15/h3-4,6H,2,5,7H2,1H3.
What are the key properties of 3-(5-chloro-2-fluorophenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole?
3-(5-chloro-2-fluorophenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole has a molecular weight of 288.15 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluorophenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 113302114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).