N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide

C18H13ClN6O4 — CID 1423819

IUPACN-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide
SMILESO=C1C[C@@H](c2ccc(Cl)cc2)n2nc(NC(=O)c3cccc([N+](=O)[O-])c3)nc2N1
InChIInChI=1S/C18H13ClN6O4/c19-12-6-4-10(5-7-12)14-9-15(26)20-18-22-17(23-24(14)18)21-16(27)11-2-1-3-13(8-11)25(28)29/h1-8,14H,9H2,(H2,20,21,22,23,26,27)/t14-/m0/s1
InChIKeyRFCQFNLRBOXFHS-AWEZNQCLSA-N
MW412.79 g/mol
LogP3.02
Rot. Bonds4

About N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide

N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide (PubChem CID 1423819) has the molecular formula C18H13ClN6O4 and a molecular weight of 412.79 g/mol. Its IUPAC name is N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide
PubChem CID1423819
Molecular FormulaC18H13ClN6O4
Molecular Weight412.79 g/mol
Exact Mass412.07
IUPAC NameN-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide
SMILESO=C1C[C@@H](c2ccc(Cl)cc2)n2nc(NC(=O)c3cccc([N+](=O)[O-])c3)nc2N1
InChIInChI=1S/C18H13ClN6O4/c19-12-6-4-10(5-7-12)14-9-15(26)20-18-22-17(23-24(14)18)21-16(27)11-2-1-3-13(8-11)25(28)29/h1-8,14H,9H2,(H2,20,21,22,23,26,27)/t14-/m0/s1
InChIKeyRFCQFNLRBOXFHS-AWEZNQCLSA-N
XLogP3.02
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.79
LogP ≤ 53.02
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

4-chloro-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 1402422
2,4-dichloro-N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 3444039
N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide
CID 2035769
(2R)-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxypropanamide
CID 1401740
3,4,5-trimethoxy-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 1397734
N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide
CID 3370097
3-chloro-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 135970469
N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide
CID 135970522
N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 4615586
[(5R,7R)-5-(4-chlorophenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone
CID 41339590
2-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3451144
1-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 942392

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide (CID 1423819) is N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide is O=C1C[C@@H](c2ccc(Cl)cc2)n2nc(NC(=O)c3cccc([N+](=O)[O-])c3)nc2N1.
What is the InChIKey of N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide?
The InChIKey is RFCQFNLRBOXFHS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H13ClN6O4/c19-12-6-4-10(5-7-12)14-9-15(26)20-18-22-17(23-24(14)18)21-16(27)11-2-1-3-13(8-11)25(28)29/h1-8,14H,9H2,(H2,20,21,22,23,26,27)/t14-/m0/s1.
What are the key properties of N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide?
N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide has a molecular weight of 412.79 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 1423819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).