5-methyl-2-(3-pentylsulfanylpropylsulfanyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C14H22N4OS2 — CID 19023127

IUPAC5-methyl-2-(3-pentylsulfanylpropylsulfanyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCCSCCCSc1nc2nc(C)cc(=O)n2[nH]1
InChIInChI=1S/C14H22N4OS2/c1-3-4-5-7-20-8-6-9-21-14-16-13-15-11(2)10-12(19)18(13)17-14/h10H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyXIZXERULKBIDAJ-UHFFFAOYSA-N
MW326.49 g/mol
LogP3.13
Rot. Bonds9

About 5-methyl-2-(3-pentylsulfanylpropylsulfanyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-methyl-2-(3-pentylsulfanylpropylsulfanyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 19023127) has the molecular formula C14H22N4OS2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 5-methyl-2-(3-pentylsulfanylpropylsulfanyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-2-(3-pentylsulfanylpropylsulfanyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID19023127
Molecular FormulaC14H22N4OS2
Molecular Weight326.49 g/mol
Exact Mass326.12
IUPAC Name5-methyl-2-(3-pentylsulfanylpropylsulfanyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCCSCCCSc1nc2nc(C)cc(=O)n2[nH]1
InChIInChI=1S/C14H22N4OS2/c1-3-4-5-7-20-8-6-9-21-14-16-13-15-11(2)10-12(19)18(13)17-14/h10H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyXIZXERULKBIDAJ-UHFFFAOYSA-N
XLogP3.13
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-methyl-2-(3-pentylsulfanylpropylsulfanyl)-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 5-methyl-2-(3-pentylsulfanylpropylsulfanyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-2-(3-pentylsulfanylpropylsulfanyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 19023127) is 5-methyl-2-(3-pentylsulfanylpropylsulfanyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-2-(3-pentylsulfanylpropylsulfanyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-2-(3-pentylsulfanylpropylsulfanyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCCCSCCCSc1nc2nc(C)cc(=O)n2[nH]1.
What is the InChIKey of 5-methyl-2-(3-pentylsulfanylpropylsulfanyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XIZXERULKBIDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4OS2/c1-3-4-5-7-20-8-6-9-21-14-16-13-15-11(2)10-12(19)18(13)17-14/h10H,3-9H2,1-2H3,(H,15,16,17).
What are the key properties of 5-methyl-2-(3-pentylsulfanylpropylsulfanyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-methyl-2-(3-pentylsulfanylpropylsulfanyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 326.49 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-pentylsulfanylpropylsulfanyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 19023127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).