3-(difluoromethyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one

C10H9F2N3O — CID 163288526

IUPAC3-(difluoromethyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-n2c(C(F)F)n[nH]c2=O)cc1
InChIInChI=1S/C10H9F2N3O/c1-6-2-4-7(5-3-6)15-9(8(11)12)13-14-10(15)16/h2-5,8H,1H3,(H,14,16)
InChIKeyBIZIUNDSCOPKEO-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.81
Rot. Bonds2

About 3-(difluoromethyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one

3-(difluoromethyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 163288526) has the molecular formula C10H9F2N3O and a molecular weight of 225.20 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(difluoromethyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID163288526
Molecular FormulaC10H9F2N3O
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name3-(difluoromethyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-n2c(C(F)F)n[nH]c2=O)cc1
InChIInChI=1S/C10H9F2N3O/c1-6-2-4-7(5-3-6)15-9(8(11)12)13-14-10(15)16/h2-5,8H,1H3,(H,14,16)
InChIKeyBIZIUNDSCOPKEO-UHFFFAOYSA-N
XLogP1.81
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(difluoromethyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one (CID 163288526) is 3-(difluoromethyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(difluoromethyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(difluoromethyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one is Cc1ccc(-n2c(C(F)F)n[nH]c2=O)cc1.
What is the InChIKey of 3-(difluoromethyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is BIZIUNDSCOPKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3O/c1-6-2-4-7(5-3-6)15-9(8(11)12)13-14-10(15)16/h2-5,8H,1H3,(H,14,16).
What are the key properties of 3-(difluoromethyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
3-(difluoromethyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 225.20 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 163288526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).