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

C27H32ClN5O2 — CID 127034142

IUPACN-(1-adamantyl)-2-(4-chlorophenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C27H32ClN5O2/c1-2-3-4-9-32-16-22(24(34)30-27-13-17-10-18(14-27)12-19(11-17)15-27)25(35)33-26(32)29-23(31-33)20-5-7-21(28)8-6-20/h5-8,16-19H,2-4,9-15H2,1H3,(H,30,34)
InChIKeyRFYZJUMADTXPSQ-UHFFFAOYSA-N
MW494.04 g/mol
LogP5.10
Rot. Bonds7

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

N-(1-adamantyl)-2-(4-chlorophenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 127034142) has the molecular formula C27H32ClN5O2 and a molecular weight of 494.04 g/mol. Its IUPAC name is N-(1-adamantyl)-2-(4-chlorophenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-(4-chlorophenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID127034142
Molecular FormulaC27H32ClN5O2
Molecular Weight494.04 g/mol
Exact Mass493.22
IUPAC NameN-(1-adamantyl)-2-(4-chlorophenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C27H32ClN5O2/c1-2-3-4-9-32-16-22(24(34)30-27-13-17-10-18(14-27)12-19(11-17)15-27)25(35)33-26(32)29-23(31-33)20-5-7-21(28)8-6-20/h5-8,16-19H,2-4,9-15H2,1H3,(H,30,34)
InChIKeyRFYZJUMADTXPSQ-UHFFFAOYSA-N
XLogP5.10
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.04
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(1-adamantyl)-2-(4-chlorophenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-(4-chlorophenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(1-adamantyl)-2-(4-chlorophenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 127034142) is N-(1-adamantyl)-2-(4-chlorophenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-2-(4-chlorophenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(1-adamantyl)-2-(4-chlorophenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccc(Cl)cc3)nc12.
What is the InChIKey of N-(1-adamantyl)-2-(4-chlorophenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is RFYZJUMADTXPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O2/c1-2-3-4-9-32-16-22(24(34)30-27-13-17-10-18(14-27)12-19(11-17)15-27)25(35)33-26(32)29-23(31-33)20-5-7-21(28)8-6-20/h5-8,16-19H,2-4,9-15H2,1H3,(H,30,34).
What are the key properties of N-(1-adamantyl)-2-(4-chlorophenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(1-adamantyl)-2-(4-chlorophenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 494.04 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-(4-chlorophenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 127034142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).