5-methyl-N-[(3-nitrophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide

C18H17N5O4 — CID 86853274

IUPAC5-methyl-N-[(3-nitrophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESCC1N=C(C(=O)NCc2cccc([N+](=O)[O-])c2)NN(c2ccccc2)C1=O
InChIInChI=1S/C18H17N5O4/c1-12-18(25)22(14-7-3-2-4-8-14)21-16(20-12)17(24)19-11-13-6-5-9-15(10-13)23(26)27/h2-10,12H,11H2,1H3,(H,19,24)(H,20,21)
InChIKeyMJKDJEOWBYXUJG-UHFFFAOYSA-N
MW367.37 g/mol
LogP1.55
Rot. Bonds5

About 5-methyl-N-[(3-nitrophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide

5-methyl-N-[(3-nitrophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide (PubChem CID 86853274) has the molecular formula C18H17N5O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is 5-methyl-N-[(3-nitrophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(3-nitrophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
PubChem CID86853274
Molecular FormulaC18H17N5O4
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC Name5-methyl-N-[(3-nitrophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESCC1N=C(C(=O)NCc2cccc([N+](=O)[O-])c2)NN(c2ccccc2)C1=O
InChIInChI=1S/C18H17N5O4/c1-12-18(25)22(14-7-3-2-4-8-14)21-16(20-12)17(24)19-11-13-6-5-9-15(10-13)23(26)27/h2-10,12H,11H2,1H3,(H,19,24)(H,20,21)
InChIKeyMJKDJEOWBYXUJG-UHFFFAOYSA-N
XLogP1.55
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 51.55
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

5-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 43072967
N-[(3-nitrophenyl)methyl]-1-(2-phenylethyl)pyrrole-2-carboxamide
CID 86876376
N-benzyl-3-nitro(11C)benzamide
CID 71606846
4-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 63715680
5-methyl-6-oxo-1-phenyl-N-quinolin-6-yl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 60555015
6-methyl-N-[(3-nitrophenyl)methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 86852224
(5S)-5-methyl-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 94080300
2-iodo-N-[(3-nitrophenyl)methyl]benzamide
CID 47450330
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 136516476
N-[(3-nitrophenyl)methyl]butanamide
CID 47450320
2-(methylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62504721
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(3-nitrophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The IUPAC name of 5-methyl-N-[(3-nitrophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide (CID 86853274) is 5-methyl-N-[(3-nitrophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[(3-nitrophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The canonical SMILES for 5-methyl-N-[(3-nitrophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide is CC1N=C(C(=O)NCc2cccc([N+](=O)[O-])c2)NN(c2ccccc2)C1=O.
What is the InChIKey of 5-methyl-N-[(3-nitrophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The InChIKey is MJKDJEOWBYXUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4/c1-12-18(25)22(14-7-3-2-4-8-14)21-16(20-12)17(24)19-11-13-6-5-9-15(10-13)23(26)27/h2-10,12H,11H2,1H3,(H,19,24)(H,20,21).
What are the key properties of 5-methyl-N-[(3-nitrophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
5-methyl-N-[(3-nitrophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide has a molecular weight of 367.37 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(3-nitrophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide is sourced from PubChem (CID 86853274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).