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

C8H13N5OS — CID 7704814

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESNc1nc(SCC(=O)N2CCCC2)n[nH]1
InChIInChI=1S/C8H13N5OS/c9-7-10-8(12-11-7)15-5-6(14)13-3-1-2-4-13/h1-5H2,(H3,9,10,11,12)
InChIKeyJJEODRBXLVCIPI-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.10
Rot. Bonds3

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 7704814) has the molecular formula C8H13N5OS and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID7704814
Molecular FormulaC8H13N5OS
Molecular Weight227.29 g/mol
Exact Mass227.08
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESNc1nc(SCC(=O)N2CCCC2)n[nH]1
InChIInChI=1S/C8H13N5OS/c9-7-10-8(12-11-7)15-5-6(14)13-3-1-2-4-13/h1-5H2,(H3,9,10,11,12)
InChIKeyJJEODRBXLVCIPI-UHFFFAOYSA-N
XLogP0.10
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide
CID 2339773
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide
CID 2383058
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(azepan-1-yl)ethanone
CID 757552
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2414940
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide
CID 2426480
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2693146
1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 39928745
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 4809875
2-((5-Amino-4h-1,2,4-triazol-3-yl)thio)-N-isopentylacetamide
CID 4809876
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-2-ylacetamide
CID 4809877
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 7704512
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 7704514

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (CID 7704814) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is Nc1nc(SCC(=O)N2CCCC2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is JJEODRBXLVCIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5OS/c9-7-10-8(12-11-7)15-5-6(14)13-3-1-2-4-13/h1-5H2,(H3,9,10,11,12).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 227.29 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 7704814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).