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

C18H12ClN5O2 — CID 135400174

IUPAC2-chloro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
SMILESO=C(Nc1cc(=O)[nH]c2nc(-c3ccccc3)nn12)c1ccccc1Cl
InChIInChI=1S/C18H12ClN5O2/c19-13-9-5-4-8-12(13)17(26)20-14-10-15(25)21-18-22-16(23-24(14)18)11-6-2-1-3-7-11/h1-10H,(H,20,26)(H,21,22,23,25)
InChIKeyDQECPRKEOMIDKV-UHFFFAOYSA-N
MW365.78 g/mol
LogP2.99
Rot. Bonds3

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

2-chloro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide (PubChem CID 135400174) has the molecular formula C18H12ClN5O2 and a molecular weight of 365.78 g/mol. Its IUPAC name is 2-chloro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
PubChem CID135400174
Molecular FormulaC18H12ClN5O2
Molecular Weight365.78 g/mol
Exact Mass365.07
IUPAC Name2-chloro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
SMILESO=C(Nc1cc(=O)[nH]c2nc(-c3ccccc3)nn12)c1ccccc1Cl
InChIInChI=1S/C18H12ClN5O2/c19-13-9-5-4-8-12(13)17(26)20-14-10-15(25)21-18-22-16(23-24(14)18)11-6-2-1-3-7-11/h1-10H,(H,20,26)(H,21,22,23,25)
InChIKeyDQECPRKEOMIDKV-UHFFFAOYSA-N
XLogP2.99
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.78
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide?
The IUPAC name of 2-chloro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide (CID 135400174) is 2-chloro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide.
What is the SMILES notation for 2-chloro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide?
The canonical SMILES for 2-chloro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide is O=C(Nc1cc(=O)[nH]c2nc(-c3ccccc3)nn12)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide?
The InChIKey is DQECPRKEOMIDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O2/c19-13-9-5-4-8-12(13)17(26)20-14-10-15(25)21-18-22-16(23-24(14)18)11-6-2-1-3-7-11/h1-10H,(H,20,26)(H,21,22,23,25).
What are the key properties of 2-chloro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide?
2-chloro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide has a molecular weight of 365.78 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide is sourced from PubChem (CID 135400174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).