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

C20H16ClN5O2 — CID 166364701

IUPAC2-chloro-N-(5-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5-phenylbenzamide
SMILESCCc1cc(=O)n2[nH]c(NC(=O)c3cc(-c4ccccc4)ccc3Cl)nc2n1
InChIInChI=1S/C20H16ClN5O2/c1-2-14-11-17(27)26-20(22-14)24-19(25-26)23-18(28)15-10-13(8-9-16(15)21)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H2,22,23,24,25,28)
InChIKeyVEFDZGIOKQMEFJ-UHFFFAOYSA-N
MW393.83 g/mol
LogP3.55
Rot. Bonds4

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

2-chloro-N-(5-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5-phenylbenzamide (PubChem CID 166364701) has the molecular formula C20H16ClN5O2 and a molecular weight of 393.83 g/mol. Its IUPAC name is 2-chloro-N-(5-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5-phenylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(5-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5-phenylbenzamide
PubChem CID166364701
Molecular FormulaC20H16ClN5O2
Molecular Weight393.83 g/mol
Exact Mass393.10
IUPAC Name2-chloro-N-(5-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5-phenylbenzamide
SMILESCCc1cc(=O)n2[nH]c(NC(=O)c3cc(-c4ccccc4)ccc3Cl)nc2n1
InChIInChI=1S/C20H16ClN5O2/c1-2-14-11-17(27)26-20(22-14)24-19(25-26)23-18(28)15-10-13(8-9-16(15)21)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H2,22,23,24,25,28)
InChIKeyVEFDZGIOKQMEFJ-UHFFFAOYSA-N
XLogP3.55
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.55
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-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5-phenylbenzamide?
The IUPAC name of 2-chloro-N-(5-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5-phenylbenzamide (CID 166364701) is 2-chloro-N-(5-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5-phenylbenzamide.
What is the SMILES notation for 2-chloro-N-(5-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5-phenylbenzamide?
The canonical SMILES for 2-chloro-N-(5-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5-phenylbenzamide is CCc1cc(=O)n2[nH]c(NC(=O)c3cc(-c4ccccc4)ccc3Cl)nc2n1.
What is the InChIKey of 2-chloro-N-(5-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5-phenylbenzamide?
The InChIKey is VEFDZGIOKQMEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2/c1-2-14-11-17(27)26-20(22-14)24-19(25-26)23-18(28)15-10-13(8-9-16(15)21)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H2,22,23,24,25,28).
What are the key properties of 2-chloro-N-(5-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5-phenylbenzamide?
2-chloro-N-(5-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5-phenylbenzamide has a molecular weight of 393.83 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-5-phenylbenzamide is sourced from PubChem (CID 166364701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).