3-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazole

C11H11ClFN3 — CID 115394043

IUPAC3-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1cnnc1-c1ccc(Cl)cc1F
InChIInChI=1S/C11H11ClFN3/c1-7(2)16-6-14-15-11(16)9-4-3-8(12)5-10(9)13/h3-7H,1-2H3
InChIKeyDWRZEVKTRHFQSG-UHFFFAOYSA-N
MW239.68 g/mol
LogP3.32
Rot. Bonds2

About 3-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazole

3-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 115394043) has the molecular formula C11H11ClFN3 and a molecular weight of 239.68 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazole
PubChem CID115394043
Molecular FormulaC11H11ClFN3
Molecular Weight239.68 g/mol
Exact Mass239.06
IUPAC Name3-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1cnnc1-c1ccc(Cl)cc1F
InChIInChI=1S/C11H11ClFN3/c1-7(2)16-6-14-15-11(16)9-4-3-8(12)5-10(9)13/h3-7H,1-2H3
InChIKeyDWRZEVKTRHFQSG-UHFFFAOYSA-N
XLogP3.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazole (CID 115394043) is 3-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazole is CC(C)n1cnnc1-c1ccc(Cl)cc1F.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is DWRZEVKTRHFQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3/c1-7(2)16-6-14-15-11(16)9-4-3-8(12)5-10(9)13/h3-7H,1-2H3.
What are the key properties of 3-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazole?
3-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 239.68 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 115394043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).