N-benzyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide

C26H27N5O3 — CID 46209376

IUPACN-benzyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
SMILESO=C(NCc1ccccc1)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1
InChIInChI=1S/C26H27N5O3/c32-22-16-21(28-25-29-23(30-31(22)25)20-12-6-2-7-13-20)18-34-26(14-8-3-9-15-26)24(33)27-17-19-10-4-1-5-11-19/h1-2,4-7,10-13,16H,3,8-9,14-15,17-18H2,(H,27,33)(H,28,29,30)
InChIKeyYWDQUMCQMPCKJQ-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.62
Rot. Bonds7

About N-benzyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide

N-benzyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (PubChem CID 46209376) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-benzyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
PubChem CID46209376
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC NameN-benzyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
SMILESO=C(NCc1ccccc1)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1
InChIInChI=1S/C26H27N5O3/c32-22-16-21(28-25-29-23(30-31(22)25)20-12-6-2-7-13-20)18-34-26(14-8-3-9-15-26)24(33)27-17-19-10-4-1-5-11-19/h1-2,4-7,10-13,16H,3,8-9,14-15,17-18H2,(H,27,33)(H,28,29,30)
InChIKeyYWDQUMCQMPCKJQ-UHFFFAOYSA-N
XLogP3.62
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
The IUPAC name of N-benzyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (CID 46209376) is N-benzyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide.
What is the SMILES notation for N-benzyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
The canonical SMILES for N-benzyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide is O=C(NCc1ccccc1)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1.
What is the InChIKey of N-benzyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
The InChIKey is YWDQUMCQMPCKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c32-22-16-21(28-25-29-23(30-31(22)25)20-12-6-2-7-13-20)18-34-26(14-8-3-9-15-26)24(33)27-17-19-10-4-1-5-11-19/h1-2,4-7,10-13,16H,3,8-9,14-15,17-18H2,(H,27,33)(H,28,29,30).
What are the key properties of N-benzyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
N-benzyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide is sourced from PubChem (CID 46209376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).