4-ethynyl-1-(thiatriazol-5-yl)pyrrolidin-2-one

C7H6N4OS — CID 168503107

IUPAC4-ethynyl-1-(thiatriazol-5-yl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2nnns2)C1
InChIInChI=1S/C7H6N4OS/c1-2-5-3-6(12)11(4-5)7-8-9-10-13-7/h1,5H,3-4H2
InChIKeyFBZLTCICYAZWDW-UHFFFAOYSA-N
MW194.22 g/mol
LogP-0.08
Rot. Bonds1

About 4-ethynyl-1-(thiatriazol-5-yl)pyrrolidin-2-one

4-ethynyl-1-(thiatriazol-5-yl)pyrrolidin-2-one (PubChem CID 168503107) has the molecular formula C7H6N4OS and a molecular weight of 194.22 g/mol. Its IUPAC name is 4-ethynyl-1-(thiatriazol-5-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-(thiatriazol-5-yl)pyrrolidin-2-one
PubChem CID168503107
Molecular FormulaC7H6N4OS
Molecular Weight194.22 g/mol
Exact Mass194.03
IUPAC Name4-ethynyl-1-(thiatriazol-5-yl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2nnns2)C1
InChIInChI=1S/C7H6N4OS/c1-2-5-3-6(12)11(4-5)7-8-9-10-13-7/h1,5H,3-4H2
InChIKeyFBZLTCICYAZWDW-UHFFFAOYSA-N
XLogP-0.08
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502966
1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-ethynylpyrrolidin-2-one
CID 168500301
1-(4-chloro-1,3-benzothiazol-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502569
4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one
CID 168501389
1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502516
4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one
CID 168502519
4-ethynyl-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 168501478
1-(3-chloropyrazin-2-yl)-4-ethynylpyrrolidin-2-one
CID 168503059
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502729
1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-ethynylpyrrolidin-2-one
CID 168502942
5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile
CID 168502281

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-(thiatriazol-5-yl)pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-(thiatriazol-5-yl)pyrrolidin-2-one (CID 168503107) is 4-ethynyl-1-(thiatriazol-5-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-(thiatriazol-5-yl)pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-(thiatriazol-5-yl)pyrrolidin-2-one is C#CC1CC(=O)N(c2nnns2)C1.
What is the InChIKey of 4-ethynyl-1-(thiatriazol-5-yl)pyrrolidin-2-one?
The InChIKey is FBZLTCICYAZWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4OS/c1-2-5-3-6(12)11(4-5)7-8-9-10-13-7/h1,5H,3-4H2.
What are the key properties of 4-ethynyl-1-(thiatriazol-5-yl)pyrrolidin-2-one?
4-ethynyl-1-(thiatriazol-5-yl)pyrrolidin-2-one has a molecular weight of 194.22 g/mol, XLogP of -0.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(thiatriazol-5-yl)pyrrolidin-2-one is sourced from PubChem (CID 168503107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).