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

C16H13FN4O3 — CID 3472199

IUPAC4-(3-fluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
SMILESCc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C16H13FN4O3/c1-11-18-19(10-12-5-7-14(8-6-12)21(23)24)16(22)20(11)15-4-2-3-13(17)9-15/h2-9H,10H2,1H3
InChIKeyJTPIZFRLMZCCLT-UHFFFAOYSA-N
MW328.30 g/mol
LogP2.44
Rot. Bonds4

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

4-(3-fluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one (PubChem CID 3472199) has the molecular formula C16H13FN4O3 and a molecular weight of 328.30 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(3-fluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
PubChem CID3472199
Molecular FormulaC16H13FN4O3
Molecular Weight328.30 g/mol
Exact Mass328.10
IUPAC Name4-(3-fluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
SMILESCc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C16H13FN4O3/c1-11-18-19(10-12-5-7-14(8-6-12)21(23)24)16(22)20(11)15-4-2-3-13(17)9-15/h2-9H,10H2,1H3
InChIKeyJTPIZFRLMZCCLT-UHFFFAOYSA-N
XLogP2.44
TPSA82.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.44
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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Related Compounds

4-(2,6-dimethylphenyl)-5-methyl-2-(4-nitrobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3713714
2-[3-methyl-4-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 3843972
2,4-Dihydro-5-methyl-4-(4-methylphenyl)-2-((4-nitrophenyl)methyl)-3H-1,2,4-triazol-3-one
CID 3845247
4-(4-fluorophenyl)-5-methyl-2-(4-nitrobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 1482016
5-methyl-2-(4-nitrobenzyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3380666
4-(2,6-difluorophenyl)-5-methyl-2-(4-nitrobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3708438
4-(4-chlorophenyl)-5-methyl-2-(4-nitrobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3820090
8-amino-2-(4-nitrophenyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3(2H)-one
CID 137641906
4-(2-chlorophenyl)-5-methyl-2-(4-nitrobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3682328
4-(3-chlorophenyl)-5-methyl-2-(4-nitrobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 4593059
2-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134792743
2-(4-nitrophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134794426

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-(3-fluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one (CID 3472199) is 4-(3-fluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(3-fluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-(3-fluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one is Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 4-(3-fluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one?
The InChIKey is JTPIZFRLMZCCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O3/c1-11-18-19(10-12-5-7-14(8-6-12)21(23)24)16(22)20(11)15-4-2-3-13(17)9-15/h2-9H,10H2,1H3.
What are the key properties of 4-(3-fluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one?
4-(3-fluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 328.30 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 3472199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).