N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methylphenyl)-3-nitrobenzamide

C21H18N6O4 — CID 50749079

IUPACN-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methylphenyl)-3-nitrobenzamide
SMILESCc1ccc(N(Cc2nc3nc(C)cc(=O)n3[nH]2)C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H18N6O4/c1-13-6-8-16(9-7-13)25(20(29)15-4-3-5-17(11-15)27(30)31)12-18-23-21-22-14(2)10-19(28)26(21)24-18/h3-11H,12H2,1-2H3,(H,22,23,24)
InChIKeyCYFLBCMWCISHAH-UHFFFAOYSA-N
MW418.41 g/mol
LogP2.79
Rot. Bonds5

About N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methylphenyl)-3-nitrobenzamide

N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methylphenyl)-3-nitrobenzamide (PubChem CID 50749079) has the molecular formula C21H18N6O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methylphenyl)-3-nitrobenzamide
PubChem CID50749079
Molecular FormulaC21H18N6O4
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC NameN-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methylphenyl)-3-nitrobenzamide
SMILESCc1ccc(N(Cc2nc3nc(C)cc(=O)n3[nH]2)C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H18N6O4/c1-13-6-8-16(9-7-13)25(20(29)15-4-3-5-17(11-15)27(30)31)12-18-23-21-22-14(2)10-19(28)26(21)24-18/h3-11H,12H2,1-2H3,(H,22,23,24)
InChIKeyCYFLBCMWCISHAH-UHFFFAOYSA-N
XLogP2.79
TPSA126.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
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'}

Analyze N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methylphenyl)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methylphenyl)benzamide
CID 46268222
3-chloro-N-(4-fluorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide
CID 50748911
N-(4-ethoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide
CID 50749255
2-fluoro-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-phenylbenzamide
CID 46268246
N-(4-chlorophenyl)-3-methyl-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]butanamide
CID 46268275
N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-methylphenyl)-3-nitrobenzamide
CID 17096449
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
CID 10862483
N-benzyl-4-methyl-N-(3-nitrophenyl)benzamide
CID 19165535
N-(4-methylphenyl)-N-naphthalen-2-yl-3-nitrobenzamide
CID 1378971
4-chloro-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(3-methylphenyl)benzenesulfonamide
CID 46268281
N-(2-methoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 50748810
N-(2,5-dimethylphenyl)-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-nitrobenzamide
CID 1417860

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methylphenyl)-3-nitrobenzamide?
The IUPAC name of N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methylphenyl)-3-nitrobenzamide (CID 50749079) is N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methylphenyl)-3-nitrobenzamide.
What is the SMILES notation for N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methylphenyl)-3-nitrobenzamide?
The canonical SMILES for N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methylphenyl)-3-nitrobenzamide is Cc1ccc(N(Cc2nc3nc(C)cc(=O)n3[nH]2)C(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methylphenyl)-3-nitrobenzamide?
The InChIKey is CYFLBCMWCISHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4/c1-13-6-8-16(9-7-13)25(20(29)15-4-3-5-17(11-15)27(30)31)12-18-23-21-22-14(2)10-19(28)26(21)24-18/h3-11H,12H2,1-2H3,(H,22,23,24).
What are the key properties of N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methylphenyl)-3-nitrobenzamide?
N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methylphenyl)-3-nitrobenzamide has a molecular weight of 418.41 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 50749079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).