6-[(4-fluorophenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one

C16H12FN5O3 — CID 135561158

IUPAC6-[(4-fluorophenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(Nc2ccc([N+](=O)[O-])cc2)nnc1Cc1ccc(F)cc1
InChIInChI=1S/C16H12FN5O3/c17-11-3-1-10(2-4-11)9-14-15(23)19-16(21-20-14)18-12-5-7-13(8-6-12)22(24)25/h1-8H,9H2,(H2,18,19,21,23)
InChIKeyUOAPGZCDCLLCIG-UHFFFAOYSA-N
MW341.30 g/mol
LogP2.55
Rot. Bonds5

About 6-[(4-fluorophenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one

6-[(4-fluorophenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one (PubChem CID 135561158) has the molecular formula C16H12FN5O3 and a molecular weight of 341.30 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one
PubChem CID135561158
Molecular FormulaC16H12FN5O3
Molecular Weight341.30 g/mol
Exact Mass341.09
IUPAC Name6-[(4-fluorophenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(Nc2ccc([N+](=O)[O-])cc2)nnc1Cc1ccc(F)cc1
InChIInChI=1S/C16H12FN5O3/c17-11-3-1-10(2-4-11)9-14-15(23)19-16(21-20-14)18-12-5-7-13(8-6-12)22(24)25/h1-8H,9H2,(H2,18,19,21,23)
InChIKeyUOAPGZCDCLLCIG-UHFFFAOYSA-N
XLogP2.55
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 52.55
H-Bond Donors ≤ 52
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

6-[(4-methylphenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one
CID 135561155
6-[(4-fluorophenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one
CID 136683660
3-(4-anilinoanilino)-6-benzyl-4H-1,2,4-triazin-5-one
CID 135594235
3-(3,4-dimethylanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561027
3-(butan-2-ylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136779722
3-(2-aminophenyl)-6-[(4-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135893447
3-(4-chloro-2,5-dimethoxyanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136778560
methyl 4-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate
CID 135561064
6-[(4-methoxyphenyl)methyl]-3-(4-propoxyanilino)-4H-1,2,4-triazin-5-one
CID 136778780
6-benzyl-3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one
CID 135582178
6-[(4-methoxyphenyl)methyl]-3-[4-(2-methylpropoxy)anilino]-4H-1,2,4-triazin-5-one
CID 136778867
3-(3,4-difluoroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136779265

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one (CID 135561158) is 6-[(4-fluorophenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one is O=c1[nH]c(Nc2ccc([N+](=O)[O-])cc2)nnc1Cc1ccc(F)cc1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one?
The InChIKey is UOAPGZCDCLLCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O3/c17-11-3-1-10(2-4-11)9-14-15(23)19-16(21-20-14)18-12-5-7-13(8-6-12)22(24)25/h1-8H,9H2,(H2,18,19,21,23).
What are the key properties of 6-[(4-fluorophenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one?
6-[(4-fluorophenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one has a molecular weight of 341.30 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135561158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).