2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyrazine

C18H19N5OS — CID 2963610

IUPAC2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyrazine
SMILESc1ccc(-n2c(SCC3CCCCO3)nnc2-c2cnccn2)cc1
InChIInChI=1S/C18H19N5OS/c1-2-6-14(7-3-1)23-17(16-12-19-9-10-20-16)21-22-18(23)25-13-15-8-4-5-11-24-15/h1-3,6-7,9-10,12,15H,4-5,8,11,13H2
InChIKeyQIXVQJZUTWCWDK-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.39
Rot. Bonds5

About 2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyrazine

2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyrazine (PubChem CID 2963610) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyrazine.

Molecular Properties

Compound Name2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyrazine
PubChem CID2963610
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyrazine
SMILESc1ccc(-n2c(SCC3CCCCO3)nnc2-c2cnccn2)cc1
InChIInChI=1S/C18H19N5OS/c1-2-6-14(7-3-1)23-17(16-12-19-9-10-20-16)21-22-18(23)25-13-15-8-4-5-11-24-15/h1-3,6-7,9-10,12,15H,4-5,8,11,13H2
InChIKeyQIXVQJZUTWCWDK-UHFFFAOYSA-N
XLogP3.39
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyrazine 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-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyrazine?
The IUPAC name of 2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyrazine (CID 2963610) is 2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyrazine.
What is the SMILES notation for 2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyrazine?
The canonical SMILES for 2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyrazine is c1ccc(-n2c(SCC3CCCCO3)nnc2-c2cnccn2)cc1.
What is the InChIKey of 2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyrazine?
The InChIKey is QIXVQJZUTWCWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-2-6-14(7-3-1)23-17(16-12-19-9-10-20-16)21-22-18(23)25-13-15-8-4-5-11-24-15/h1-3,6-7,9-10,12,15H,4-5,8,11,13H2.
What are the key properties of 2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyrazine?
2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyrazine has a molecular weight of 353.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyrazine is sourced from PubChem (CID 2963610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).