4-(2,6-difluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one

C16H12F2N4O3 — CID 3708438

IUPAC4-(2,6-difluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
SMILESCc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1c(F)cccc1F
InChIInChI=1S/C16H12F2N4O3/c1-10-19-20(9-11-5-7-12(8-6-11)22(24)25)16(23)21(10)15-13(17)3-2-4-14(15)18/h2-8H,9H2,1H3
InChIKeyBUZKQBDXWSEHCV-UHFFFAOYSA-N
MW346.29 g/mol
LogP2.58
Rot. Bonds4

About 4-(2,6-difluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one

4-(2,6-difluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one (PubChem CID 3708438) has the molecular formula C16H12F2N4O3 and a molecular weight of 346.29 g/mol. Its IUPAC name is 4-(2,6-difluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(2,6-difluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
PubChem CID3708438
Molecular FormulaC16H12F2N4O3
Molecular Weight346.29 g/mol
Exact Mass346.09
IUPAC Name4-(2,6-difluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
SMILESCc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1c(F)cccc1F
InChIInChI=1S/C16H12F2N4O3/c1-10-19-20(9-11-5-7-12(8-6-11)22(24)25)16(23)21(10)15-13(17)3-2-4-14(15)18/h2-8H,9H2,1H3
InChIKeyBUZKQBDXWSEHCV-UHFFFAOYSA-N
XLogP2.58
TPSA82.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 52.58
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-(2,6-difluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-(2,6-difluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one (CID 3708438) is 4-(2,6-difluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(2,6-difluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-(2,6-difluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one is Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1c(F)cccc1F.
What is the InChIKey of 4-(2,6-difluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one?
The InChIKey is BUZKQBDXWSEHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O3/c1-10-19-20(9-11-5-7-12(8-6-11)22(24)25)16(23)21(10)15-13(17)3-2-4-14(15)18/h2-8H,9H2,1H3.
What are the key properties of 4-(2,6-difluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one?
4-(2,6-difluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 346.29 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 3708438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).