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

C13H10ClN5O2 — CID 930338

IUPAC4-chloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
SMILESCc1cc(=O)n2[nH]c(NC(=O)c3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C13H10ClN5O2/c1-7-6-10(20)19-13(15-7)17-12(18-19)16-11(21)8-2-4-9(14)5-3-8/h2-6H,1H3,(H2,15,16,17,18,21)
InChIKeyKLIOKIFNRVZIEX-UHFFFAOYSA-N
MW303.71 g/mol
LogP1.63
Rot. Bonds2

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

4-chloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide (PubChem CID 930338) has the molecular formula C13H10ClN5O2 and a molecular weight of 303.71 g/mol. Its IUPAC name is 4-chloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
PubChem CID930338
Molecular FormulaC13H10ClN5O2
Molecular Weight303.71 g/mol
Exact Mass303.05
IUPAC Name4-chloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
SMILESCc1cc(=O)n2[nH]c(NC(=O)c3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C13H10ClN5O2/c1-7-6-10(20)19-13(15-7)17-12(18-19)16-11(21)8-2-4-9(14)5-3-8/h2-6H,1H3,(H2,15,16,17,18,21)
InChIKeyKLIOKIFNRVZIEX-UHFFFAOYSA-N
XLogP1.63
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 51.63
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-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
The IUPAC name of 4-chloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide (CID 930338) is 4-chloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide.
What is the SMILES notation for 4-chloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
The canonical SMILES for 4-chloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide is Cc1cc(=O)n2[nH]c(NC(=O)c3ccc(Cl)cc3)nc2n1.
What is the InChIKey of 4-chloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
The InChIKey is KLIOKIFNRVZIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O2/c1-7-6-10(20)19-13(15-7)17-12(18-19)16-11(21)8-2-4-9(14)5-3-8/h2-6H,1H3,(H2,15,16,17,18,21).
What are the key properties of 4-chloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
4-chloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide has a molecular weight of 303.71 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide is sourced from PubChem (CID 930338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).