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

C14H23N5OS — CID 6489449

IUPAC[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-piperidin-1-ylmethanone
SMILESCSc1nnc(C2CCCN2C(=O)N2CCCCC2)n1C
InChIInChI=1S/C14H23N5OS/c1-17-12(15-16-13(17)21-2)11-7-6-10-19(11)14(20)18-8-4-3-5-9-18/h11H,3-10H2,1-2H3
InChIKeyOXQFZIWUXOELQA-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.28
Rot. Bonds2

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

[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-piperidin-1-ylmethanone (PubChem CID 6489449) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-piperidin-1-ylmethanone
PubChem CID6489449
Molecular FormulaC14H23N5OS
Molecular Weight309.44 g/mol
Exact Mass309.16
IUPAC Name[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-piperidin-1-ylmethanone
SMILESCSc1nnc(C2CCCN2C(=O)N2CCCCC2)n1C
InChIInChI=1S/C14H23N5OS/c1-17-12(15-16-13(17)21-2)11-7-6-10-19(11)14(20)18-8-4-3-5-9-18/h11H,3-10H2,1-2H3
InChIKeyOXQFZIWUXOELQA-UHFFFAOYSA-N
XLogP2.28
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-piperidin-1-ylmethanone (CID 6489449) is [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-piperidin-1-ylmethanone is CSc1nnc(C2CCCN2C(=O)N2CCCCC2)n1C.
What is the InChIKey of [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-piperidin-1-ylmethanone?
The InChIKey is OXQFZIWUXOELQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS/c1-17-12(15-16-13(17)21-2)11-7-6-10-19(11)14(20)18-8-4-3-5-9-18/h11H,3-10H2,1-2H3.
What are the key properties of [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-piperidin-1-ylmethanone?
[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-piperidin-1-ylmethanone has a molecular weight of 309.44 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 6489449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).