7,8-dipentyl-5-prop-2-enyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C18H28N4O — CID 69236150

IUPAC7,8-dipentyl-5-prop-2-enyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESC=CCc1nc(CCCCC)c(CCCCC)c2n[nH]c(=O)n12
InChIInChI=1S/C18H28N4O/c1-4-7-9-12-14-15(13-10-8-5-2)19-16(11-6-3)22-17(14)20-21-18(22)23/h6H,3-5,7-13H2,1-2H3,(H,21,23)
InChIKeyJWTDJWHYSVMXBI-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.61
Rot. Bonds10

About 7,8-dipentyl-5-prop-2-enyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7,8-dipentyl-5-prop-2-enyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 69236150) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 7,8-dipentyl-5-prop-2-enyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7,8-dipentyl-5-prop-2-enyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID69236150
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name7,8-dipentyl-5-prop-2-enyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESC=CCc1nc(CCCCC)c(CCCCC)c2n[nH]c(=O)n12
InChIInChI=1S/C18H28N4O/c1-4-7-9-12-14-15(13-10-8-5-2)19-16(11-6-3)22-17(14)20-21-18(22)23/h6H,3-5,7-13H2,1-2H3,(H,21,23)
InChIKeyJWTDJWHYSVMXBI-UHFFFAOYSA-N
XLogP3.61
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7,8-dipentyl-5-prop-2-enyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one 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 7,8-dipentyl-5-prop-2-enyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7,8-dipentyl-5-prop-2-enyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 69236150) is 7,8-dipentyl-5-prop-2-enyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7,8-dipentyl-5-prop-2-enyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7,8-dipentyl-5-prop-2-enyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is C=CCc1nc(CCCCC)c(CCCCC)c2n[nH]c(=O)n12.
What is the InChIKey of 7,8-dipentyl-5-prop-2-enyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is JWTDJWHYSVMXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-4-7-9-12-14-15(13-10-8-5-2)19-16(11-6-3)22-17(14)20-21-18(22)23/h6H,3-5,7-13H2,1-2H3,(H,21,23).
What are the key properties of 7,8-dipentyl-5-prop-2-enyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7,8-dipentyl-5-prop-2-enyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 316.45 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dipentyl-5-prop-2-enyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 69236150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).