4-chloro-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide

C18H13Cl2N5O2 — CID 1402422

IUPAC4-chloro-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
SMILESO=C1C[C@H](c2ccc(Cl)cc2)n2nc(NC(=O)c3ccc(Cl)cc3)nc2N1
InChIInChI=1S/C18H13Cl2N5O2/c19-12-5-1-10(2-6-12)14-9-15(26)21-18-23-17(24-25(14)18)22-16(27)11-3-7-13(20)8-4-11/h1-8,14H,9H2,(H2,21,22,23,24,26,27)/t14-/m1/s1
InChIKeyPHWUDKYYSCKGAX-CQSZACIVSA-N
MW402.24 g/mol
LogP3.77
Rot. Bonds3

About 4-chloro-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide

4-chloro-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide (PubChem CID 1402422) has the molecular formula C18H13Cl2N5O2 and a molecular weight of 402.24 g/mol. Its IUPAC name is 4-chloro-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
PubChem CID1402422
Molecular FormulaC18H13Cl2N5O2
Molecular Weight402.24 g/mol
Exact Mass401.04
IUPAC Name4-chloro-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
SMILESO=C1C[C@H](c2ccc(Cl)cc2)n2nc(NC(=O)c3ccc(Cl)cc3)nc2N1
InChIInChI=1S/C18H13Cl2N5O2/c19-12-5-1-10(2-6-12)14-9-15(26)21-18-23-17(24-25(14)18)22-16(27)11-3-7-13(20)8-4-11/h1-8,14H,9H2,(H2,21,22,23,24,26,27)/t14-/m1/s1
InChIKeyPHWUDKYYSCKGAX-CQSZACIVSA-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

N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 4314927
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
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-nitrobenzamide
CID 1423819
N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide
CID 3482644
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
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-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzenesulfonamide
CID 1402094
4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 2931712
N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 4615586

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The IUPAC name of 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) is 4-chloro-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is O=C1C[C@H](c2ccc(Cl)cc2)n2nc(NC(=O)c3ccc(Cl)cc3)nc2N1.
What is the InChIKey of 4-chloro-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The InChIKey is PHWUDKYYSCKGAX-CQSZACIVSA-N. The full InChI is InChI=1S/C18H13Cl2N5O2/c19-12-5-1-10(2-6-12)14-9-15(26)21-18-23-17(24-25(14)18)22-16(27)11-3-7-13(20)8-4-11/h1-8,14H,9H2,(H2,21,22,23,24,26,27)/t14-/m1/s1.
What are the key properties of 4-chloro-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
4-chloro-N-[(7R)-7-(4-chlorophenyl)-5-oxo-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 4-chloro-N-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 1402422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).