3-methylsulfanyl-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-1,2,4-triazole

C15H20N4S — CID 126427612

About 3-methylsulfanyl-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-1,2,4-triazole

3-methylsulfanyl-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-1,2,4-triazole (PubChem CID 126427612) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 3-methylsulfanyl-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-methylsulfanyl-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-1,2,4-triazole
• PubChem CID: 126427612
• Molecular Formula: C15H20N4S
• Molecular Weight: 288.42 g/mol
• Exact Mass: 288.14
• IUPAC Name: 3-methylsulfanyl-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-1,2,4-triazole
• SMILES: CSc1n[nH]c(-c2cccc([C@@H](C)N3CCCC3)c2)n1
• InChI: InChI=1S/C15H20N4S/c1-11(19-8-3-4-9-19)12-6-5-7-13(10-12)14-16-15(20-2)18-17-14/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,16,17,18)/t11-/m1/s1
• InChIKey: YDASSKAJAVQGIB-LLVKDONJSA-N
• XLogP: 3.35
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.42
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-1,2,4-triazole?

The IUPAC name of 3-methylsulfanyl-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-1,2,4-triazole (CID 126427612) is 3-methylsulfanyl-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-1,2,4-triazole.

What is the SMILES notation for 3-methylsulfanyl-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-1,2,4-triazole?

The canonical SMILES for 3-methylsulfanyl-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-1,2,4-triazole is CSc1n[nH]c(-c2cccc([C@@H](C)N3CCCC3)c2)n1.

What is the InChIKey of 3-methylsulfanyl-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-1,2,4-triazole?

The InChIKey is YDASSKAJAVQGIB-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20N4S/c1-11(19-8-3-4-9-19)12-6-5-7-13(10-12)14-16-15(20-2)18-17-14/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,16,17,18)/t11-/m1/s1.

What are the key properties of 3-methylsulfanyl-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-1,2,4-triazole?

3-methylsulfanyl-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-1,2,4-triazole has a molecular weight of 288.42 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylsulfanyl-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 126427612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).