3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole

C10H7F4N3 — CID 163359380

IUPAC3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole
SMILESCn1cnc(-c2ccc(F)cc2C(F)(F)F)n1
InChIInChI=1S/C10H7F4N3/c1-17-5-15-9(16-17)7-3-2-6(11)4-8(7)10(12,13)14/h2-5H,1H3
InChIKeyUTJRNKZGANIMDO-UHFFFAOYSA-N
MW245.18 g/mol
LogP2.64
Rot. Bonds1

About 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole

3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole (PubChem CID 163359380) has the molecular formula C10H7F4N3 and a molecular weight of 245.18 g/mol. Its IUPAC name is 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole
PubChem CID163359380
Molecular FormulaC10H7F4N3
Molecular Weight245.18 g/mol
Exact Mass245.06
IUPAC Name3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole
SMILESCn1cnc(-c2ccc(F)cc2C(F)(F)F)n1
InChIInChI=1S/C10H7F4N3/c1-17-5-15-9(16-17)7-3-2-6(11)4-8(7)10(12,13)14/h2-5H,1H3
InChIKeyUTJRNKZGANIMDO-UHFFFAOYSA-N
XLogP2.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole (CID 163359380) is 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole is Cn1cnc(-c2ccc(F)cc2C(F)(F)F)n1.
What is the InChIKey of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole?
The InChIKey is UTJRNKZGANIMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4N3/c1-17-5-15-9(16-17)7-3-2-6(11)4-8(7)10(12,13)14/h2-5H,1H3.
What are the key properties of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole?
3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole has a molecular weight of 245.18 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 163359380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).