2-benzylsulfanyl-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C15H16N4OS — CID 666788

IUPAC2-benzylsulfanyl-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCc1cc(=O)n2[nH]c(SCc3ccccc3)nc2n1
InChIInChI=1S/C15H16N4OS/c1-2-6-12-9-13(20)19-14(16-12)17-15(18-19)21-10-11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3,(H,16,17,18)
InChIKeyCWDZDZGLDCCMGL-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.66
Rot. Bonds5

About 2-benzylsulfanyl-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-benzylsulfanyl-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 666788) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-benzylsulfanyl-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID666788
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name2-benzylsulfanyl-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCc1cc(=O)n2[nH]c(SCc3ccccc3)nc2n1
InChIInChI=1S/C15H16N4OS/c1-2-6-12-9-13(20)19-14(16-12)17-15(18-19)21-10-11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3,(H,16,17,18)
InChIKeyCWDZDZGLDCCMGL-UHFFFAOYSA-N
XLogP2.66
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-benzylsulfanyl-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-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 2-benzylsulfanyl-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-benzylsulfanyl-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 666788) is 2-benzylsulfanyl-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-benzylsulfanyl-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-benzylsulfanyl-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCc1cc(=O)n2[nH]c(SCc3ccccc3)nc2n1.
What is the InChIKey of 2-benzylsulfanyl-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CWDZDZGLDCCMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-2-6-12-9-13(20)19-14(16-12)17-15(18-19)21-10-11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3,(H,16,17,18).
What are the key properties of 2-benzylsulfanyl-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-benzylsulfanyl-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 300.39 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 666788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).