4-methyl-N-[5-[[(4-nitrophenyl)methylamino]methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide

C21H19N7O4 — CID 170066721

IUPAC4-methyl-N-[5-[[(4-nitrophenyl)methylamino]methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
SMILESCc1ccc(C(=O)Nc2nc3nc(CNCc4ccc([N+](=O)[O-])cc4)cc(=O)n3[nH]2)cc1
InChIInChI=1S/C21H19N7O4/c1-13-2-6-15(7-3-13)19(30)24-20-25-21-23-16(10-18(29)27(21)26-20)12-22-11-14-4-8-17(9-5-14)28(31)32/h2-10,22H,11-12H2,1H3,(H2,23,24,25,26,30)
InChIKeyIYIZVTMMHGXCDA-UHFFFAOYSA-N
MW433.43 g/mol
LogP2.18
Rot. Bonds7

About 4-methyl-N-[5-[[(4-nitrophenyl)methylamino]methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide

4-methyl-N-[5-[[(4-nitrophenyl)methylamino]methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide (PubChem CID 170066721) has the molecular formula C21H19N7O4 and a molecular weight of 433.43 g/mol. Its IUPAC name is 4-methyl-N-[5-[[(4-nitrophenyl)methylamino]methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[5-[[(4-nitrophenyl)methylamino]methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
PubChem CID170066721
Molecular FormulaC21H19N7O4
Molecular Weight433.43 g/mol
Exact Mass433.15
IUPAC Name4-methyl-N-[5-[[(4-nitrophenyl)methylamino]methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
SMILESCc1ccc(C(=O)Nc2nc3nc(CNCc4ccc([N+](=O)[O-])cc4)cc(=O)n3[nH]2)cc1
InChIInChI=1S/C21H19N7O4/c1-13-2-6-15(7-3-13)19(30)24-20-25-21-23-16(10-18(29)27(21)26-20)12-22-11-14-4-8-17(9-5-14)28(31)32/h2-10,22H,11-12H2,1H3,(H2,23,24,25,26,30)
InChIKeyIYIZVTMMHGXCDA-UHFFFAOYSA-N
XLogP2.18
TPSA147.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
N-(6-methyl-4-oxo-3H-quinazolin-2-yl)-4-nitrobenzamide
CID 135445504
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide
CID 17088718
N-[(3,5-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 61030106
2-chloro-N-(5-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5-phenylbenzamide
CID 166364701
2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 43399991
N-(3,5-dimethylphenyl)-4-nitrobenzamide
CID 2843294
2-[(4-methylphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 5122601
N-[(2,4-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60875777
N-(2,5-dimethylphenyl)-1-[(4-nitrophenyl)methyl]-6-oxopyridine-3-carboxamide
CID 8697984
N-(2,4-dimethylphenyl)-1-[(4-nitrophenyl)methyl]-6-oxopyridine-3-carboxamide
CID 8697983
3-methoxy-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 6485779

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-[[(4-nitrophenyl)methylamino]methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[5-[[(4-nitrophenyl)methylamino]methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide (CID 170066721) is 4-methyl-N-[5-[[(4-nitrophenyl)methylamino]methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[5-[[(4-nitrophenyl)methylamino]methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[5-[[(4-nitrophenyl)methylamino]methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is Cc1ccc(C(=O)Nc2nc3nc(CNCc4ccc([N+](=O)[O-])cc4)cc(=O)n3[nH]2)cc1.
What is the InChIKey of 4-methyl-N-[5-[[(4-nitrophenyl)methylamino]methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The InChIKey is IYIZVTMMHGXCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O4/c1-13-2-6-15(7-3-13)19(30)24-20-25-21-23-16(10-18(29)27(21)26-20)12-22-11-14-4-8-17(9-5-14)28(31)32/h2-10,22H,11-12H2,1H3,(H2,23,24,25,26,30).
What are the key properties of 4-methyl-N-[5-[[(4-nitrophenyl)methylamino]methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
4-methyl-N-[5-[[(4-nitrophenyl)methylamino]methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide has a molecular weight of 433.43 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5-[[(4-nitrophenyl)methylamino]methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 170066721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).