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

C25H33N5O2 — CID 127034414

IUPACN-cycloheptyl-2-(4-methylphenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccc(C)cc3)nc12
InChIInChI=1S/C25H33N5O2/c1-3-4-9-16-29-17-21(23(31)26-20-10-7-5-6-8-11-20)24(32)30-25(29)27-22(28-30)19-14-12-18(2)13-15-19/h12-15,17,20H,3-11,16H2,1-2H3,(H,26,31)
InChIKeyRWIDNXYLVQGSRW-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.51
Rot. Bonds7

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

N-cycloheptyl-2-(4-methylphenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 127034414) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-cycloheptyl-2-(4-methylphenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-2-(4-methylphenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID127034414
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC NameN-cycloheptyl-2-(4-methylphenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccc(C)cc3)nc12
InChIInChI=1S/C25H33N5O2/c1-3-4-9-16-29-17-21(23(31)26-20-10-7-5-6-8-11-20)24(32)30-25(29)27-22(28-30)19-14-12-18(2)13-15-19/h12-15,17,20H,3-11,16H2,1-2H3,(H,26,31)
InChIKeyRWIDNXYLVQGSRW-UHFFFAOYSA-N
XLogP4.51
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.51
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-2-(4-methylphenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-cycloheptyl-2-(4-methylphenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 127034414) is N-cycloheptyl-2-(4-methylphenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-cycloheptyl-2-(4-methylphenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-cycloheptyl-2-(4-methylphenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccc(C)cc3)nc12.
What is the InChIKey of N-cycloheptyl-2-(4-methylphenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is RWIDNXYLVQGSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-3-4-9-16-29-17-21(23(31)26-20-10-7-5-6-8-11-20)24(32)30-25(29)27-22(28-30)19-14-12-18(2)13-15-19/h12-15,17,20H,3-11,16H2,1-2H3,(H,26,31).
What are the key properties of N-cycloheptyl-2-(4-methylphenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-cycloheptyl-2-(4-methylphenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-(4-methylphenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 127034414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).