4-[1-(azetidin-3-yl)triazole-4-carbonyl]thiomorpholine-3-carboxylic acid

C11H15N5O3S — CID 82904679

IUPAC4-[1-(azetidin-3-yl)triazole-4-carbonyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)c1cn(C2CNC2)nn1
InChIInChI=1S/C11H15N5O3S/c17-10(15-1-2-20-6-9(15)11(18)19)8-5-16(14-13-8)7-3-12-4-7/h5,7,9,12H,1-4,6H2,(H,18,19)
InChIKeyGRGJZCXPGRKNOA-UHFFFAOYSA-N
MW297.34 g/mol
LogP-0.94
Rot. Bonds3

About 4-[1-(azetidin-3-yl)triazole-4-carbonyl]thiomorpholine-3-carboxylic acid

4-[1-(azetidin-3-yl)triazole-4-carbonyl]thiomorpholine-3-carboxylic acid (PubChem CID 82904679) has the molecular formula C11H15N5O3S and a molecular weight of 297.34 g/mol. Its IUPAC name is 4-[1-(azetidin-3-yl)triazole-4-carbonyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-(azetidin-3-yl)triazole-4-carbonyl]thiomorpholine-3-carboxylic acid
PubChem CID82904679
Molecular FormulaC11H15N5O3S
Molecular Weight297.34 g/mol
Exact Mass297.09
IUPAC Name4-[1-(azetidin-3-yl)triazole-4-carbonyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)c1cn(C2CNC2)nn1
InChIInChI=1S/C11H15N5O3S/c17-10(15-1-2-20-6-9(15)11(18)19)8-5-16(14-13-8)7-3-12-4-7/h5,7,9,12H,1-4,6H2,(H,18,19)
InChIKeyGRGJZCXPGRKNOA-UHFFFAOYSA-N
XLogP-0.94
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(azetidin-3-yl)triazole-4-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 79316859
1-[1-(azetidin-3-yl)triazole-4-carbonyl]azetidine-3-carboxylic acid
CID 79327249
1-[1-(azetidin-3-yl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 79316304
7-[1-(azetidin-3-yl)triazole-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79316337
(3S)-1-[1-(azetidin-3-yl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 81126368
4-[1-(azetidin-3-yl)triazole-4-carbonyl]-3-methylpiperazin-2-one
CID 79316226
1-[1-(azetidin-3-yl)triazole-4-carbonyl]-4-methylpiperidine-4-carboxylic acid
CID 79319457
2-[1-[1-(azetidin-3-yl)triazole-4-carbonyl]piperidin-4-yl]acetic acid
CID 79612748
[1-(azetidin-3-yl)triazol-4-yl]-(4-methoxypiperidin-1-yl)methanone
CID 79316756
[1-(azetidin-3-yl)triazol-4-yl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 79320031
3-(1-phenyltriazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359250
1-[1-(azetidin-3-yl)triazol-4-yl]-2,2-dimethylpropan-1-one
CID 116590690

Frequently Asked Questions

What is the IUPAC name of 4-[1-(azetidin-3-yl)triazole-4-carbonyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[1-(azetidin-3-yl)triazole-4-carbonyl]thiomorpholine-3-carboxylic acid (CID 82904679) is 4-[1-(azetidin-3-yl)triazole-4-carbonyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[1-(azetidin-3-yl)triazole-4-carbonyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[1-(azetidin-3-yl)triazole-4-carbonyl]thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)c1cn(C2CNC2)nn1.
What is the InChIKey of 4-[1-(azetidin-3-yl)triazole-4-carbonyl]thiomorpholine-3-carboxylic acid?
The InChIKey is GRGJZCXPGRKNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3S/c17-10(15-1-2-20-6-9(15)11(18)19)8-5-16(14-13-8)7-3-12-4-7/h5,7,9,12H,1-4,6H2,(H,18,19).
What are the key properties of 4-[1-(azetidin-3-yl)triazole-4-carbonyl]thiomorpholine-3-carboxylic acid?
4-[1-(azetidin-3-yl)triazole-4-carbonyl]thiomorpholine-3-carboxylic acid has a molecular weight of 297.34 g/mol, XLogP of -0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(azetidin-3-yl)triazole-4-carbonyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).