2-methyl-N-(4-methyl-3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide

C14H14N6O4 — CID 4907868

IUPAC2-methyl-N-(4-methyl-3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCc1nc2n(n1)C(C(=O)Nc1ccc(C)c([N+](=O)[O-])c1)CC(=O)N2
InChIInChI=1S/C14H14N6O4/c1-7-3-4-9(5-10(7)20(23)24)16-13(22)11-6-12(21)17-14-15-8(2)18-19(11)14/h3-5,11H,6H2,1-2H3,(H,16,22)(H,15,17,18,21)
InChIKeyJQGDPCQVAQHYEM-UHFFFAOYSA-N
MW330.30 g/mol
LogP1.33
Rot. Bonds3

About 2-methyl-N-(4-methyl-3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide

2-methyl-N-(4-methyl-3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 4907868) has the molecular formula C14H14N6O4 and a molecular weight of 330.30 g/mol. Its IUPAC name is 2-methyl-N-(4-methyl-3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(4-methyl-3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID4907868
Molecular FormulaC14H14N6O4
Molecular Weight330.30 g/mol
Exact Mass330.11
IUPAC Name2-methyl-N-(4-methyl-3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCc1nc2n(n1)C(C(=O)Nc1ccc(C)c([N+](=O)[O-])c1)CC(=O)N2
InChIInChI=1S/C14H14N6O4/c1-7-3-4-9(5-10(7)20(23)24)16-13(22)11-6-12(21)17-14-15-8(2)18-19(11)14/h3-5,11H,6H2,1-2H3,(H,16,22)(H,15,17,18,21)
InChIKeyJQGDPCQVAQHYEM-UHFFFAOYSA-N
XLogP1.33
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(7S)-N-(3,4-dimethylphenyl)-2-methyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135714329
(7R)-2-methyl-N-(4-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135772343
(7R)-2-methyl-N-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135783474
N-(3-chloro-4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 4972409
N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 78981663
(7R)-N-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 136865734
N-(3-chloro-4-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 3160981
N-(4-methyl-3-nitrophenyl)-6-oxopiperidine-3-carboxamide
CID 74570841
(6R)-4,4-dimethyl-N-(4-methyl-3-nitrophenyl)-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
CID 27521592
(7R)-N-(2-ethoxyphenyl)-2-methyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135783441
(5R)-4-amino-N-(4-methyl-3-nitrophenyl)-2-morpholin-4-yl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide
CID 28503982
(7S)-N-(4-acetamidophenyl)-5-oxo-2-propyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135958099

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4-methyl-3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of 2-methyl-N-(4-methyl-3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (CID 4907868) is 2-methyl-N-(4-methyl-3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for 2-methyl-N-(4-methyl-3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for 2-methyl-N-(4-methyl-3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is Cc1nc2n(n1)C(C(=O)Nc1ccc(C)c([N+](=O)[O-])c1)CC(=O)N2.
What is the InChIKey of 2-methyl-N-(4-methyl-3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is JQGDPCQVAQHYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O4/c1-7-3-4-9(5-10(7)20(23)24)16-13(22)11-6-12(21)17-14-15-8(2)18-19(11)14/h3-5,11H,6H2,1-2H3,(H,16,22)(H,15,17,18,21).
What are the key properties of 2-methyl-N-(4-methyl-3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
2-methyl-N-(4-methyl-3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 330.30 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4-methyl-3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 4907868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).