2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone

C12H15N5OS2 — CID 2408778

IUPAC2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESNn1c(SCC(=O)N2CCCC2)nnc1-c1cccs1
InChIInChI=1S/C12H15N5OS2/c13-17-11(9-4-3-7-19-9)14-15-12(17)20-8-10(18)16-5-1-2-6-16/h3-4,7H,1-2,5-6,8,13H2
InChIKeyOKFKKSDTBAUERR-UHFFFAOYSA-N
MW309.42 g/mol
LogP1.43
Rot. Bonds4

About 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone

2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 2408778) has the molecular formula C12H15N5OS2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID2408778
Molecular FormulaC12H15N5OS2
Molecular Weight309.42 g/mol
Exact Mass309.07
IUPAC Name2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESNn1c(SCC(=O)N2CCCC2)nnc1-c1cccs1
InChIInChI=1S/C12H15N5OS2/c13-17-11(9-4-3-7-19-9)14-15-12(17)20-8-10(18)16-5-1-2-6-16/h3-4,7H,1-2,5-6,8,13H2
InChIKeyOKFKKSDTBAUERR-UHFFFAOYSA-N
XLogP1.43
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (CID 2408778) is 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is Nn1c(SCC(=O)N2CCCC2)nnc1-c1cccs1.
What is the InChIKey of 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is OKFKKSDTBAUERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS2/c13-17-11(9-4-3-7-19-9)14-15-12(17)20-8-10(18)16-5-1-2-6-16/h3-4,7H,1-2,5-6,8,13H2.
What are the key properties of 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 309.42 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 2408778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).