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

C10H9F2N3 — CID 58152677

IUPAC3-(difluoromethyl)-1-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2cnc(C(F)F)n2)cc1
InChIInChI=1S/C10H9F2N3/c1-7-2-4-8(5-3-7)15-6-13-10(14-15)9(11)12/h2-6,9H,1H3
InChIKeyAJCIXJYFHKDFDI-UHFFFAOYSA-N
MW209.20 g/mol
LogP2.51
Rot. Bonds2

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

3-(difluoromethyl)-1-(4-methylphenyl)-1,2,4-triazole (PubChem CID 58152677) has the molecular formula C10H9F2N3 and a molecular weight of 209.20 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(4-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(4-methylphenyl)-1,2,4-triazole
PubChem CID58152677
Molecular FormulaC10H9F2N3
Molecular Weight209.20 g/mol
Exact Mass209.08
IUPAC Name3-(difluoromethyl)-1-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2cnc(C(F)F)n2)cc1
InChIInChI=1S/C10H9F2N3/c1-7-2-4-8(5-3-7)15-6-13-10(14-15)9(11)12/h2-6,9H,1H3
InChIKeyAJCIXJYFHKDFDI-UHFFFAOYSA-N
XLogP2.51
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-(4-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(difluoromethyl)-1-(4-methylphenyl)-1,2,4-triazole (CID 58152677) is 3-(difluoromethyl)-1-(4-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(difluoromethyl)-1-(4-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(difluoromethyl)-1-(4-methylphenyl)-1,2,4-triazole is Cc1ccc(-n2cnc(C(F)F)n2)cc1.
What is the InChIKey of 3-(difluoromethyl)-1-(4-methylphenyl)-1,2,4-triazole?
The InChIKey is AJCIXJYFHKDFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3/c1-7-2-4-8(5-3-7)15-6-13-10(14-15)9(11)12/h2-6,9H,1H3.
What are the key properties of 3-(difluoromethyl)-1-(4-methylphenyl)-1,2,4-triazole?
3-(difluoromethyl)-1-(4-methylphenyl)-1,2,4-triazole has a molecular weight of 209.20 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(4-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 58152677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).