1-[1-(azetidin-3-yl)triazol-4-yl]-2-thiophen-3-ylethanone

C11H12N4OS — CID 116590713

IUPAC1-[1-(azetidin-3-yl)triazol-4-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)c1cn(C2CNC2)nn1
InChIInChI=1S/C11H12N4OS/c16-11(3-8-1-2-17-7-8)10-6-15(14-13-10)9-4-12-5-9/h1-2,6-7,9,12H,3-5H2
InChIKeyYBTIOWMRNRRRTH-UHFFFAOYSA-N
MW248.31 g/mol
LogP0.91
Rot. Bonds4

About 1-[1-(azetidin-3-yl)triazol-4-yl]-2-thiophen-3-ylethanone

1-[1-(azetidin-3-yl)triazol-4-yl]-2-thiophen-3-ylethanone (PubChem CID 116590713) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-[1-(azetidin-3-yl)triazol-4-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[1-(azetidin-3-yl)triazol-4-yl]-2-thiophen-3-ylethanone
PubChem CID116590713
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name1-[1-(azetidin-3-yl)triazol-4-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)c1cn(C2CNC2)nn1
InChIInChI=1S/C11H12N4OS/c16-11(3-8-1-2-17-7-8)10-6-15(14-13-10)9-4-12-5-9/h1-2,6-7,9,12H,3-5H2
InChIKeyYBTIOWMRNRRRTH-UHFFFAOYSA-N
XLogP0.91
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(azetidin-3-yl)-N-(2-thiophen-3-ylethyl)triazole-4-carboxamide
CID 79316779
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(1,3-thiazol-5-yl)ethanone
CID 116590674
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2,4-difluorophenyl)ethanone
CID 116590710
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
CID 116590634
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone
CID 116590617
1-[1-(azetidin-3-yl)triazol-4-yl]-3-(4-methoxyphenyl)propan-1-one
CID 116590562
[1-(azetidin-3-yl)triazol-4-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 79318877
N-phenyl-1-piperidin-4-yl-N-(thiophen-3-ylmethyl)triazole-4-carboxamide;hydrochloride
CID 119767436
1-[1-(azetidin-3-yl)triazol-4-yl]hex-5-en-1-one
CID 116590695
2-(4-bromophenyl)-1-(1-piperidin-4-yltriazol-4-yl)ethanone
CID 116567853
1-(azetidin-3-yl)-2-thiophen-3-ylethanone
CID 116583807
methyl 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]acetate
CID 79317214

Frequently Asked Questions

What is the IUPAC name of 1-[1-(azetidin-3-yl)triazol-4-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[1-(azetidin-3-yl)triazol-4-yl]-2-thiophen-3-ylethanone (CID 116590713) is 1-[1-(azetidin-3-yl)triazol-4-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[1-(azetidin-3-yl)triazol-4-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[1-(azetidin-3-yl)triazol-4-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)c1cn(C2CNC2)nn1.
What is the InChIKey of 1-[1-(azetidin-3-yl)triazol-4-yl]-2-thiophen-3-ylethanone?
The InChIKey is YBTIOWMRNRRRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c16-11(3-8-1-2-17-7-8)10-6-15(14-13-10)9-4-12-5-9/h1-2,6-7,9,12H,3-5H2.
What are the key properties of 1-[1-(azetidin-3-yl)triazol-4-yl]-2-thiophen-3-ylethanone?
1-[1-(azetidin-3-yl)triazol-4-yl]-2-thiophen-3-ylethanone has a molecular weight of 248.31 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(azetidin-3-yl)triazol-4-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 116590713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).