4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide

C24H18ClN5O — CID 2931712

IUPAC4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
SMILESO=C(Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2)c1ccc(Cl)cc1
InChIInChI=1S/C24H18ClN5O/c25-19-13-11-18(12-14-19)22(31)27-23-28-24-26-20(16-7-3-1-4-8-16)15-21(30(24)29-23)17-9-5-2-6-10-17/h1-15,21H,(H2,26,27,28,29,31)
InChIKeyWNWWWJJJDCBNQF-UHFFFAOYSA-N
MW427.90 g/mol
LogP5.24
Rot. Bonds4

About 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide

4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide (PubChem CID 2931712) has the molecular formula C24H18ClN5O and a molecular weight of 427.90 g/mol. Its IUPAC name is 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
PubChem CID2931712
Molecular FormulaC24H18ClN5O
Molecular Weight427.90 g/mol
Exact Mass427.12
IUPAC Name4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
SMILESO=C(Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2)c1ccc(Cl)cc1
InChIInChI=1S/C24H18ClN5O/c25-19-13-11-18(12-14-19)22(31)27-23-28-24-26-20(16-7-3-1-4-8-16)15-21(30(24)29-23)17-9-5-2-6-10-17/h1-15,21H,(H2,26,27,28,29,31)
InChIKeyWNWWWJJJDCBNQF-UHFFFAOYSA-N
XLogP5.24
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.90
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
The IUPAC name of 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide (CID 2931712) is 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide.
What is the SMILES notation for 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
The canonical SMILES for 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide is O=C(Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
The InChIKey is WNWWWJJJDCBNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O/c25-19-13-11-18(12-14-19)22(31)27-23-28-24-26-20(16-7-3-1-4-8-16)15-21(30(24)29-23)17-9-5-2-6-10-17/h1-15,21H,(H2,26,27,28,29,31).
What are the key properties of 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide has a molecular weight of 427.90 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide is sourced from PubChem (CID 2931712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).