2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone

C15H25N5OS — CID 6489356

IUPAC2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCSc1nnc(C2CCCN(CC(=O)N3CCCC3)C2)n1C
InChIInChI=1S/C15H25N5OS/c1-18-14(16-17-15(18)22-2)12-6-5-7-19(10-12)11-13(21)20-8-3-4-9-20/h12H,3-11H2,1-2H3
InChIKeyYBXROUOPDXXSKZ-UHFFFAOYSA-N
MW323.47 g/mol
LogP1.34
Rot. Bonds4

About 2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone

2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 6489356) has the molecular formula C15H25N5OS and a molecular weight of 323.47 g/mol. Its IUPAC name is 2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID6489356
Molecular FormulaC15H25N5OS
Molecular Weight323.47 g/mol
Exact Mass323.18
IUPAC Name2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCSc1nnc(C2CCCN(CC(=O)N3CCCC3)C2)n1C
InChIInChI=1S/C15H25N5OS/c1-18-14(16-17-15(18)22-2)12-6-5-7-19(10-12)11-13(21)20-8-3-4-9-20/h12H,3-11H2,1-2H3
InChIKeyYBXROUOPDXXSKZ-UHFFFAOYSA-N
XLogP1.34
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone (CID 6489356) is 2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone is CSc1nnc(C2CCCN(CC(=O)N3CCCC3)C2)n1C.
What is the InChIKey of 2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is YBXROUOPDXXSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5OS/c1-18-14(16-17-15(18)22-2)12-6-5-7-19(10-12)11-13(21)20-8-3-4-9-20/h12H,3-11H2,1-2H3.
What are the key properties of 2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 323.47 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 6489356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).