3-(difluoromethyl)-1-(2-fluoro-4-methylphenyl)-1,2,4-triazole

C10H8F3N3 — CID 58152721

IUPAC3-(difluoromethyl)-1-(2-fluoro-4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2cnc(C(F)F)n2)c(F)c1
InChIInChI=1S/C10H8F3N3/c1-6-2-3-8(7(11)4-6)16-5-14-10(15-16)9(12)13/h2-5,9H,1H3
InChIKeyMBQKWEJPXJEBHT-UHFFFAOYSA-N
MW227.19 g/mol
LogP2.65
Rot. Bonds2

About 3-(difluoromethyl)-1-(2-fluoro-4-methylphenyl)-1,2,4-triazole

3-(difluoromethyl)-1-(2-fluoro-4-methylphenyl)-1,2,4-triazole (PubChem CID 58152721) has the molecular formula C10H8F3N3 and a molecular weight of 227.19 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(2-fluoro-4-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(2-fluoro-4-methylphenyl)-1,2,4-triazole
PubChem CID58152721
Molecular FormulaC10H8F3N3
Molecular Weight227.19 g/mol
Exact Mass227.07
IUPAC Name3-(difluoromethyl)-1-(2-fluoro-4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2cnc(C(F)F)n2)c(F)c1
InChIInChI=1S/C10H8F3N3/c1-6-2-3-8(7(11)4-6)16-5-14-10(15-16)9(12)13/h2-5,9H,1H3
InChIKeyMBQKWEJPXJEBHT-UHFFFAOYSA-N
XLogP2.65
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-(2-fluoro-4-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(difluoromethyl)-1-(2-fluoro-4-methylphenyl)-1,2,4-triazole (CID 58152721) is 3-(difluoromethyl)-1-(2-fluoro-4-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(difluoromethyl)-1-(2-fluoro-4-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(difluoromethyl)-1-(2-fluoro-4-methylphenyl)-1,2,4-triazole is Cc1ccc(-n2cnc(C(F)F)n2)c(F)c1.
What is the InChIKey of 3-(difluoromethyl)-1-(2-fluoro-4-methylphenyl)-1,2,4-triazole?
The InChIKey is MBQKWEJPXJEBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3/c1-6-2-3-8(7(11)4-6)16-5-14-10(15-16)9(12)13/h2-5,9H,1H3.
What are the key properties of 3-(difluoromethyl)-1-(2-fluoro-4-methylphenyl)-1,2,4-triazole?
3-(difluoromethyl)-1-(2-fluoro-4-methylphenyl)-1,2,4-triazole has a molecular weight of 227.19 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(2-fluoro-4-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 58152721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).