2,4-dichloro-N-[(7S)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide

C18H13Cl2N5O2 — CID 1399237

IUPAC2,4-dichloro-N-[(7S)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
SMILESO=C1C[C@@H](c2ccccc2)n2nc(NC(=O)c3ccc(Cl)cc3Cl)nc2N1
InChIInChI=1S/C18H13Cl2N5O2/c19-11-6-7-12(13(20)8-11)16(27)22-17-23-18-21-15(26)9-14(25(18)24-17)10-4-2-1-3-5-10/h1-8,14H,9H2,(H2,21,22,23,24,26,27)/t14-/m0/s1
InChIKeyKLFICTMXUOUIFV-AWEZNQCLSA-N
MW402.24 g/mol
LogP3.77
Rot. Bonds3

About 2,4-dichloro-N-[(7S)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide

2,4-dichloro-N-[(7S)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide (PubChem CID 1399237) has the molecular formula C18H13Cl2N5O2 and a molecular weight of 402.24 g/mol. Its IUPAC name is 2,4-dichloro-N-[(7S)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(7S)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
PubChem CID1399237
Molecular FormulaC18H13Cl2N5O2
Molecular Weight402.24 g/mol
Exact Mass401.04
IUPAC Name2,4-dichloro-N-[(7S)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
SMILESO=C1C[C@@H](c2ccccc2)n2nc(NC(=O)c3ccc(Cl)cc3Cl)nc2N1
InChIInChI=1S/C18H13Cl2N5O2/c19-11-6-7-12(13(20)8-11)16(27)22-17-23-18-21-15(26)9-14(25(18)24-17)10-4-2-1-3-5-10/h1-8,14H,9H2,(H2,21,22,23,24,26,27)/t14-/m0/s1
InChIKeyKLFICTMXUOUIFV-AWEZNQCLSA-N
XLogP3.77
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 4314927
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
N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,5-dimethoxybenzamide
CID 1409618
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
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
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
(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
N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide
CID 3482644
(2R)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylbutanamide
CID 1398014
N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-phenylbutanamide
CID 4575078
(E)-3-(1,3-benzodioxol-5-yl)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide
CID 1414844

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(7S)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(7S)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide (CID 1399237) is 2,4-dichloro-N-[(7S)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(7S)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(7S)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is O=C1C[C@@H](c2ccccc2)n2nc(NC(=O)c3ccc(Cl)cc3Cl)nc2N1.
What is the InChIKey of 2,4-dichloro-N-[(7S)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The InChIKey is KLFICTMXUOUIFV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H13Cl2N5O2/c19-11-6-7-12(13(20)8-11)16(27)22-17-23-18-21-15(26)9-14(25(18)24-17)10-4-2-1-3-5-10/h1-8,14H,9H2,(H2,21,22,23,24,26,27)/t14-/m0/s1.
What are the key properties of 2,4-dichloro-N-[(7S)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
2,4-dichloro-N-[(7S)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide has a molecular weight of 402.24 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(7S)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 1399237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).