1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone

C12H15N5OS — CID 116590634

IUPAC1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
SMILESCc1nc(CC(=O)c2cn(C3CNC3)nn2)sc1C
InChIInChI=1S/C12H15N5OS/c1-7-8(2)19-12(14-7)3-11(18)10-6-17(16-15-10)9-4-13-5-9/h6,9,13H,3-5H2,1-2H3
InChIKeyAGTRBIVZJDYREJ-UHFFFAOYSA-N
MW277.35 g/mol
LogP0.92
Rot. Bonds4

About 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone

1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone (PubChem CID 116590634) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
PubChem CID116590634
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
SMILESCc1nc(CC(=O)c2cn(C3CNC3)nn2)sc1C
InChIInChI=1S/C12H15N5OS/c1-7-8(2)19-12(14-7)3-11(18)10-6-17(16-15-10)9-4-13-5-9/h6,9,13H,3-5H2,1-2H3
InChIKeyAGTRBIVZJDYREJ-UHFFFAOYSA-N
XLogP0.92
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4-fluorophenyl)ethanone
CID 116590597
1-[1-(azetidin-3-yl)triazol-4-yl]-2-thiophen-3-ylethanone
CID 116590713
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(1,3-thiazol-5-yl)ethanone
CID 116590674
1-(azetidin-3-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide
CID 79316777
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(3,4-difluorophenyl)ethanone
CID 116590732
1-[1-(azetidin-3-yl)triazol-4-yl]-3-(4-methoxyphenyl)propan-1-one
CID 116590562
methyl 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]acetate
CID 79317214
1-[1-(azetidin-3-yl)triazol-4-yl]-4-ethylsulfonylbutan-1-one
CID 116590659
1-[1-(azetidin-3-yl)triazol-4-yl]-2,2-dimethylpropan-1-one
CID 116590690
1-(azetidin-3-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]triazole-4-carboxamide
CID 106047571
[1-(azetidin-3-yl)triazol-4-yl]-naphthalen-1-ylmethanone
CID 116590778
1-(azetidin-3-yl)-N-ethoxytriazole-4-carboxamide
CID 79316945

Frequently Asked Questions

What is the IUPAC name of 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone?
The IUPAC name of 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone (CID 116590634) is 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone is Cc1nc(CC(=O)c2cn(C3CNC3)nn2)sc1C.
What is the InChIKey of 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone?
The InChIKey is AGTRBIVZJDYREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS/c1-7-8(2)19-12(14-7)3-11(18)10-6-17(16-15-10)9-4-13-5-9/h6,9,13H,3-5H2,1-2H3.
What are the key properties of 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone?
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone has a molecular weight of 277.35 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 116590634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).