N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-nitrobenzamide

C19H16N6O3 — CID 3702801

IUPACN-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-nitrobenzamide
SMILESCC1=CC(c2ccccc2)n2nc(NC(=O)c3ccc([N+](=O)[O-])cc3)nc2N1
InChIInChI=1S/C19H16N6O3/c1-12-11-16(13-5-3-2-4-6-13)24-19(20-12)22-18(23-24)21-17(26)14-7-9-15(10-8-14)25(27)28/h2-11,16H,1H3,(H2,20,21,22,23,26)
InChIKeyKMRYRSRGMQBZBX-UHFFFAOYSA-N
MW376.38 g/mol
LogP3.36
Rot. Bonds4

About N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-nitrobenzamide

N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-nitrobenzamide (PubChem CID 3702801) has the molecular formula C19H16N6O3 and a molecular weight of 376.38 g/mol. Its IUPAC name is N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-nitrobenzamide
PubChem CID3702801
Molecular FormulaC19H16N6O3
Molecular Weight376.38 g/mol
Exact Mass376.13
IUPAC NameN-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-nitrobenzamide
SMILESCC1=CC(c2ccccc2)n2nc(NC(=O)c3ccc([N+](=O)[O-])cc3)nc2N1
InChIInChI=1S/C19H16N6O3/c1-12-11-16(13-5-3-2-4-6-13)24-19(20-12)22-18(23-24)21-17(26)14-7-9-15(10-8-14)25(27)28/h2-11,16H,1H3,(H2,20,21,22,23,26)
InChIKeyKMRYRSRGMQBZBX-UHFFFAOYSA-N
XLogP3.36
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.36
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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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-nitrobenzamide?
The IUPAC name of N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-nitrobenzamide (CID 3702801) is N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-nitrobenzamide?
The canonical SMILES for N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-nitrobenzamide is CC1=CC(c2ccccc2)n2nc(NC(=O)c3ccc([N+](=O)[O-])cc3)nc2N1.
What is the InChIKey of N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-nitrobenzamide?
The InChIKey is KMRYRSRGMQBZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O3/c1-12-11-16(13-5-3-2-4-6-13)24-19(20-12)22-18(23-24)21-17(26)14-7-9-15(10-8-14)25(27)28/h2-11,16H,1H3,(H2,20,21,22,23,26).
What are the key properties of N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-nitrobenzamide?
N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-nitrobenzamide has a molecular weight of 376.38 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 3702801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).