3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one

C15H20N4O2S — CID 47058664

IUPAC3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one
SMILESCCCCc1c(C)nc2nc(SC3CCOC3=O)nn2c1C
InChIInChI=1S/C15H20N4O2S/c1-4-5-6-11-9(2)16-14-17-15(18-19(14)10(11)3)22-12-7-8-21-13(12)20/h12H,4-8H2,1-3H3
InChIKeySYPYZJZDOGFSJU-UHFFFAOYSA-N
MW320.42 g/mol
LogP2.49
Rot. Bonds5

About 3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one

3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one (PubChem CID 47058664) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one
PubChem CID47058664
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one
SMILESCCCCc1c(C)nc2nc(SC3CCOC3=O)nn2c1C
InChIInChI=1S/C15H20N4O2S/c1-4-5-6-11-9(2)16-14-17-15(18-19(14)10(11)3)22-12-7-8-21-13(12)20/h12H,4-8H2,1-3H3
InChIKeySYPYZJZDOGFSJU-UHFFFAOYSA-N
XLogP2.49
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-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 3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one?
The IUPAC name of 3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one (CID 47058664) is 3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one.
What is the SMILES notation for 3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one?
The canonical SMILES for 3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one is CCCCc1c(C)nc2nc(SC3CCOC3=O)nn2c1C.
What is the InChIKey of 3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one?
The InChIKey is SYPYZJZDOGFSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-4-5-6-11-9(2)16-14-17-15(18-19(14)10(11)3)22-12-7-8-21-13(12)20/h12H,4-8H2,1-3H3.
What are the key properties of 3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one?
3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one has a molecular weight of 320.42 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one is sourced from PubChem (CID 47058664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).