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

C19H20N4OS — CID 2963604

IUPAC2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine
SMILESc1ccc(-n2c(SCC3CCCCO3)nnc2-c2ccccn2)cc1
InChIInChI=1S/C19H20N4OS/c1-2-8-15(9-3-1)23-18(17-11-4-6-12-20-17)21-22-19(23)25-14-16-10-5-7-13-24-16/h1-4,6,8-9,11-12,16H,5,7,10,13-14H2
InChIKeyPTPBCVWZYPSTSZ-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.99
Rot. Bonds5

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

2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 2963604) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine
PubChem CID2963604
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine
SMILESc1ccc(-n2c(SCC3CCCCO3)nnc2-c2ccccn2)cc1
InChIInChI=1S/C19H20N4OS/c1-2-8-15(9-3-1)23-18(17-11-4-6-12-20-17)21-22-19(23)25-14-16-10-5-7-13-24-16/h1-4,6,8-9,11-12,16H,5,7,10,13-14H2
InChIKeyPTPBCVWZYPSTSZ-UHFFFAOYSA-N
XLogP3.99
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine (CID 2963604) is 2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine is c1ccc(-n2c(SCC3CCCCO3)nnc2-c2ccccn2)cc1.
What is the InChIKey of 2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is PTPBCVWZYPSTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-2-8-15(9-3-1)23-18(17-11-4-6-12-20-17)21-22-19(23)25-14-16-10-5-7-13-24-16/h1-4,6,8-9,11-12,16H,5,7,10,13-14H2.
What are the key properties of 2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine?
2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 352.46 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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]pyridine is sourced from PubChem (CID 2963604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).