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

C16H12N4O3 — CID 11500517

IUPAC5-[(2-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one
SMILESO=c1[nH]nc(-c2ccccc2)nc1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12N4O3/c21-16-13(10-12-8-4-5-9-14(12)20(22)23)17-15(18-19-16)11-6-2-1-3-7-11/h1-9H,10H2,(H,19,21)
InChIKeySEMVBZNUDGGVCC-UHFFFAOYSA-N
MW308.30 g/mol
LogP2.33
Rot. Bonds4

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

5-[(2-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one (PubChem CID 11500517) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 5-[(2-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one.

Molecular Properties

Compound Name5-[(2-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one
PubChem CID11500517
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC Name5-[(2-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one
SMILESO=c1[nH]nc(-c2ccccc2)nc1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12N4O3/c21-16-13(10-12-8-4-5-9-14(12)20(22)23)17-15(18-19-16)11-6-2-1-3-7-11/h1-9H,10H2,(H,19,21)
InChIKeySEMVBZNUDGGVCC-UHFFFAOYSA-N
XLogP2.33
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[(2-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135667644
5-[(2-nitrophenyl)methyl]-1H-1,2,4-triazole
CID 23317335
azanium 5-[(2-nitrophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate
CID 44661110
5-(5-methyl-2-nitrophenyl)-3-phenyl-1H-1,2,4-triazole
CID 101494239
2-[(2-nitrophenyl)methyl]phenol
CID 22062598
2-nitro-4,6-diphenyl-1,3,5-triazine
CID 582148
3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole
CID 3089181
3-[4-(2-aminoethyl)piperazin-1-yl]-6-[(2-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136923023
3-[(2-nitrophenyl)methyl]-5-phenyl-2H-pyrazolo[4,3-c][1,8]naphthyridin-4-one
CID 67395805
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
2-[(2-nitrophenyl)methyl]-4,5-dihydro-1H-imidazole
CID 10330581
(2-nitrophenyl)methanol
CID 11923

Frequently Asked Questions

What is the IUPAC name of 5-[(2-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one?
The IUPAC name of 5-[(2-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one (CID 11500517) is 5-[(2-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one.
What is the SMILES notation for 5-[(2-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one?
The canonical SMILES for 5-[(2-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one is O=c1[nH]nc(-c2ccccc2)nc1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-[(2-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one?
The InChIKey is SEMVBZNUDGGVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3/c21-16-13(10-12-8-4-5-9-14(12)20(22)23)17-15(18-19-16)11-6-2-1-3-7-11/h1-9H,10H2,(H,19,21).
What are the key properties of 5-[(2-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one?
5-[(2-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one has a molecular weight of 308.30 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one is sourced from PubChem (CID 11500517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).