N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]cyclohexanecarboxamide

C20H23N5O2 — CID 135532032

IUPACN-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]cyclohexanecarboxamide
SMILESO=C(Nc1cc(=O)[nH]c2nc(CCc3ccccc3)nn12)C1CCCCC1
InChIInChI=1S/C20H23N5O2/c26-18-13-17(22-19(27)15-9-5-2-6-10-15)25-20(23-18)21-16(24-25)12-11-14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-12H2,(H,22,27)(H,21,23,24,26)
InChIKeyXEGTVLNFNFJTNK-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.72
Rot. Bonds5

About N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]cyclohexanecarboxamide

N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]cyclohexanecarboxamide (PubChem CID 135532032) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]cyclohexanecarboxamide
PubChem CID135532032
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC NameN-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]cyclohexanecarboxamide
SMILESO=C(Nc1cc(=O)[nH]c2nc(CCc3ccccc3)nn12)C1CCCCC1
InChIInChI=1S/C20H23N5O2/c26-18-13-17(22-19(27)15-9-5-2-6-10-15)25-20(23-18)21-16(24-25)12-11-14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-12H2,(H,22,27)(H,21,23,24,26)
InChIKeyXEGTVLNFNFJTNK-UHFFFAOYSA-N
XLogP2.72
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]cyclohexanecarboxamide?
The IUPAC name of N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]cyclohexanecarboxamide (CID 135532032) is N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]cyclohexanecarboxamide is O=C(Nc1cc(=O)[nH]c2nc(CCc3ccccc3)nn12)C1CCCCC1.
What is the InChIKey of N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]cyclohexanecarboxamide?
The InChIKey is XEGTVLNFNFJTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c26-18-13-17(22-19(27)15-9-5-2-6-10-15)25-20(23-18)21-16(24-25)12-11-14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-12H2,(H,22,27)(H,21,23,24,26).
What are the key properties of N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]cyclohexanecarboxamide?
N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]cyclohexanecarboxamide has a molecular weight of 365.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]cyclohexanecarboxamide is sourced from PubChem (CID 135532032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).