2-pyridin-4-ylsulfanyl-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone

C12H13N5OS — CID 121154788

IUPAC2-pyridin-4-ylsulfanyl-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone
SMILESO=C(CSc1ccncc1)N1CC(n2ccnn2)C1
InChIInChI=1S/C12H13N5OS/c18-12(9-19-11-1-3-13-4-2-11)16-7-10(8-16)17-6-5-14-15-17/h1-6,10H,7-9H2
InChIKeyMQDLTGPVUKJQTO-UHFFFAOYSA-N
MW275.34 g/mol
LogP0.85
Rot. Bonds4

About 2-pyridin-4-ylsulfanyl-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone

2-pyridin-4-ylsulfanyl-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone (PubChem CID 121154788) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 2-pyridin-4-ylsulfanyl-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-pyridin-4-ylsulfanyl-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone
PubChem CID121154788
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name2-pyridin-4-ylsulfanyl-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone
SMILESO=C(CSc1ccncc1)N1CC(n2ccnn2)C1
InChIInChI=1S/C12H13N5OS/c18-12(9-19-11-1-3-13-4-2-11)16-7-10(8-16)17-6-5-14-15-17/h1-6,10H,7-9H2
InChIKeyMQDLTGPVUKJQTO-UHFFFAOYSA-N
XLogP0.85
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-pyridin-4-ylsulfanyl-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-ylsulfanyl-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone?
The IUPAC name of 2-pyridin-4-ylsulfanyl-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone (CID 121154788) is 2-pyridin-4-ylsulfanyl-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-pyridin-4-ylsulfanyl-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-pyridin-4-ylsulfanyl-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone is O=C(CSc1ccncc1)N1CC(n2ccnn2)C1.
What is the InChIKey of 2-pyridin-4-ylsulfanyl-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone?
The InChIKey is MQDLTGPVUKJQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c18-12(9-19-11-1-3-13-4-2-11)16-7-10(8-16)17-6-5-14-15-17/h1-6,10H,7-9H2.
What are the key properties of 2-pyridin-4-ylsulfanyl-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone?
2-pyridin-4-ylsulfanyl-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone has a molecular weight of 275.34 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-ylsulfanyl-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 121154788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).