3-(4-chlorophenyl)-1-(3-fluorobutyl)-5-methyl-1,2,4-triazole

C13H15ClFN3 — CID 70942734

IUPAC3-(4-chlorophenyl)-1-(3-fluorobutyl)-5-methyl-1,2,4-triazole
SMILESCc1nc(-c2ccc(Cl)cc2)nn1CCC(C)F
InChIInChI=1S/C13H15ClFN3/c1-9(15)7-8-18-10(2)16-13(17-18)11-3-5-12(14)6-4-11/h3-6,9H,7-8H2,1-2H3
InChIKeyWXGQDYCLRHSALW-UHFFFAOYSA-N
MW267.74 g/mol
LogP3.66
Rot. Bonds4

About 3-(4-chlorophenyl)-1-(3-fluorobutyl)-5-methyl-1,2,4-triazole

3-(4-chlorophenyl)-1-(3-fluorobutyl)-5-methyl-1,2,4-triazole (PubChem CID 70942734) has the molecular formula C13H15ClFN3 and a molecular weight of 267.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(3-fluorobutyl)-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(3-fluorobutyl)-5-methyl-1,2,4-triazole
PubChem CID70942734
Molecular FormulaC13H15ClFN3
Molecular Weight267.74 g/mol
Exact Mass267.09
IUPAC Name3-(4-chlorophenyl)-1-(3-fluorobutyl)-5-methyl-1,2,4-triazole
SMILESCc1nc(-c2ccc(Cl)cc2)nn1CCC(C)F
InChIInChI=1S/C13H15ClFN3/c1-9(15)7-8-18-10(2)16-13(17-18)11-3-5-12(14)6-4-11/h3-6,9H,7-8H2,1-2H3
InChIKeyWXGQDYCLRHSALW-UHFFFAOYSA-N
XLogP3.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(3-fluorobutyl)-5-methyl-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-1-(3-fluorobutyl)-5-methyl-1,2,4-triazole (CID 70942734) is 3-(4-chlorophenyl)-1-(3-fluorobutyl)-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(3-fluorobutyl)-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-1-(3-fluorobutyl)-5-methyl-1,2,4-triazole is Cc1nc(-c2ccc(Cl)cc2)nn1CCC(C)F.
What is the InChIKey of 3-(4-chlorophenyl)-1-(3-fluorobutyl)-5-methyl-1,2,4-triazole?
The InChIKey is WXGQDYCLRHSALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-9(15)7-8-18-10(2)16-13(17-18)11-3-5-12(14)6-4-11/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-1-(3-fluorobutyl)-5-methyl-1,2,4-triazole?
3-(4-chlorophenyl)-1-(3-fluorobutyl)-5-methyl-1,2,4-triazole has a molecular weight of 267.74 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(3-fluorobutyl)-5-methyl-1,2,4-triazole is sourced from PubChem (CID 70942734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).