N-cycloheptyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C24H31N5O2 — CID 127030844

IUPACN-cycloheptyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccccc3)nc12
InChIInChI=1S/C24H31N5O2/c1-2-3-11-16-28-17-20(22(30)25-19-14-9-4-5-10-15-19)23(31)29-24(28)26-21(27-29)18-12-7-6-8-13-18/h6-8,12-13,17,19H,2-5,9-11,14-16H2,1H3,(H,25,30)
InChIKeyRIIBZAQEPLXYLW-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.20
Rot. Bonds7

About N-cycloheptyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-cycloheptyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 127030844) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-cycloheptyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID127030844
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC NameN-cycloheptyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccccc3)nc12
InChIInChI=1S/C24H31N5O2/c1-2-3-11-16-28-17-20(22(30)25-19-14-9-4-5-10-15-19)23(31)29-24(28)26-21(27-29)18-12-7-6-8-13-18/h6-8,12-13,17,19H,2-5,9-11,14-16H2,1H3,(H,25,30)
InChIKeyRIIBZAQEPLXYLW-UHFFFAOYSA-N
XLogP4.20
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-cycloheptyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 127030844) is N-cycloheptyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-cycloheptyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-cycloheptyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccccc3)nc12.
What is the InChIKey of N-cycloheptyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is RIIBZAQEPLXYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-2-3-11-16-28-17-20(22(30)25-19-14-9-4-5-10-15-19)23(31)29-24(28)26-21(27-29)18-12-7-6-8-13-18/h6-8,12-13,17,19H,2-5,9-11,14-16H2,1H3,(H,25,30).
What are the key properties of N-cycloheptyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-cycloheptyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 421.55 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 127030844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).