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

C12H14N4OS2 — CID 2113120

IUPAC1-pyrrolidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2cccs2)n1)N1CCCC1
InChIInChI=1S/C12H14N4OS2/c17-10(16-5-1-2-6-16)8-19-12-13-11(14-15-12)9-4-3-7-18-9/h3-4,7H,1-2,5-6,8H2,(H,13,14,15)
InChIKeyOQNKNTWAOTXVIC-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.25
Rot. Bonds4

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

1-pyrrolidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2113120) has the molecular formula C12H14N4OS2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2113120
Molecular FormulaC12H14N4OS2
Molecular Weight294.40 g/mol
Exact Mass294.06
IUPAC Name1-pyrrolidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2cccs2)n1)N1CCCC1
InChIInChI=1S/C12H14N4OS2/c17-10(16-5-1-2-6-16)8-19-12-13-11(14-15-12)9-4-3-7-18-9/h3-4,7H,1-2,5-6,8H2,(H,13,14,15)
InChIKeyOQNKNTWAOTXVIC-UHFFFAOYSA-N
XLogP2.25
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-pyrrolidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3382766
1-piperidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4266104
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 1007772
N,N-dicyclohexyl-2-{[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1313460
N-(thiophen-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2121322
1-[2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 2633806
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3498639
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3999899
2-[(4-Amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 4826786
2-(4-Methyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 860474
N-Cyclopentyl-2-(4-methyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1155238
1-morpholin-4-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3457229

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-pyrrolidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2113120) is 1-pyrrolidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-pyrrolidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-pyrrolidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is OQNKNTWAOTXVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS2/c17-10(16-5-1-2-6-16)8-19-12-13-11(14-15-12)9-4-3-7-18-9/h3-4,7H,1-2,5-6,8H2,(H,13,14,15).
What are the key properties of 1-pyrrolidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-pyrrolidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 294.40 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2113120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).