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

C17H15N5O3 — CID 135561155

IUPAC6-[(4-methylphenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one
SMILESCc1ccc(Cc2nnc(Nc3ccc([N+](=O)[O-])cc3)[nH]c2=O)cc1
InChIInChI=1S/C17H15N5O3/c1-11-2-4-12(5-3-11)10-15-16(23)19-17(21-20-15)18-13-6-8-14(9-7-13)22(24)25/h2-9H,10H2,1H3,(H2,18,19,21,23)
InChIKeyZTCBFDLLWLQWMW-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.72
Rot. Bonds5

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

6-[(4-methylphenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one (PubChem CID 135561155) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 6-[(4-methylphenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(4-methylphenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one
PubChem CID135561155
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name6-[(4-methylphenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one
SMILESCc1ccc(Cc2nnc(Nc3ccc([N+](=O)[O-])cc3)[nH]c2=O)cc1
InChIInChI=1S/C17H15N5O3/c1-11-2-4-12(5-3-11)10-15-16(23)19-17(21-20-15)18-13-6-8-14(9-7-13)22(24)25/h2-9H,10H2,1H3,(H2,18,19,21,23)
InChIKeyZTCBFDLLWLQWMW-UHFFFAOYSA-N
XLogP2.72
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.72
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-fluorophenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one
CID 135561158
N-[4-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 135561138
3-(3,4-dimethylanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561027
3-(3,4-dimethoxyanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561081
3-(4-fluoroanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561034
3-(3-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561047
6-benzyl-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one
CID 136683658
6-[(4-fluorophenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one
CID 136683660
6-[(4-methoxyphenyl)methyl]-3-(4-propoxyanilino)-4H-1,2,4-triazin-5-one
CID 136778780
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
3-(2-aminophenyl)-6-[(4-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135893447
6-[(4-chlorophenyl)methyl]-3-(2,4,6-trimethylanilino)-4H-1,2,4-triazin-5-one
CID 135618720

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylphenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(4-methylphenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one (CID 135561155) is 6-[(4-methylphenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(4-methylphenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(4-methylphenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one is Cc1ccc(Cc2nnc(Nc3ccc([N+](=O)[O-])cc3)[nH]c2=O)cc1.
What is the InChIKey of 6-[(4-methylphenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one?
The InChIKey is ZTCBFDLLWLQWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-11-2-4-12(5-3-11)10-15-16(23)19-17(21-20-15)18-13-6-8-14(9-7-13)22(24)25/h2-9H,10H2,1H3,(H2,18,19,21,23).
What are the key properties of 6-[(4-methylphenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one?
6-[(4-methylphenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one has a molecular weight of 337.34 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylphenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135561155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).