4-(difluoromethyl)-5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-one

C10H8F2N4O3 — CID 13488723

IUPAC4-(difluoromethyl)-5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-one
SMILESCc1nn(-c2cccc([N+](=O)[O-])c2)c(=O)n1C(F)F
InChIInChI=1S/C10H8F2N4O3/c1-6-13-15(10(17)14(6)9(11)12)7-3-2-4-8(5-7)16(18)19/h2-5,9H,1H3
InChIKeyPXPWHQHLJIUSGL-UHFFFAOYSA-N
MW270.19 g/mol
LogP1.65
Rot. Bonds3

About 4-(difluoromethyl)-5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-one

4-(difluoromethyl)-5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-one (PubChem CID 13488723) has the molecular formula C10H8F2N4O3 and a molecular weight of 270.19 g/mol. Its IUPAC name is 4-(difluoromethyl)-5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(difluoromethyl)-5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-one
PubChem CID13488723
Molecular FormulaC10H8F2N4O3
Molecular Weight270.19 g/mol
Exact Mass270.06
IUPAC Name4-(difluoromethyl)-5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-one
SMILESCc1nn(-c2cccc([N+](=O)[O-])c2)c(=O)n1C(F)F
InChIInChI=1S/C10H8F2N4O3/c1-6-13-15(10(17)14(6)9(11)12)7-3-2-4-8(5-7)16(18)19/h2-5,9H,1H3
InChIKeyPXPWHQHLJIUSGL-UHFFFAOYSA-N
XLogP1.65
TPSA82.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.19
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-(difluoromethyl)-5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-one (CID 13488723) is 4-(difluoromethyl)-5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(difluoromethyl)-5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-(difluoromethyl)-5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-one is Cc1nn(-c2cccc([N+](=O)[O-])c2)c(=O)n1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-one?
The InChIKey is PXPWHQHLJIUSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N4O3/c1-6-13-15(10(17)14(6)9(11)12)7-3-2-4-8(5-7)16(18)19/h2-5,9H,1H3.
What are the key properties of 4-(difluoromethyl)-5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-one?
4-(difluoromethyl)-5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-one has a molecular weight of 270.19 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 13488723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).