1-[1-(2-thiomorpholin-3-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid

C12H17N5O3S — CID 79308861

IUPAC1-[1-(2-thiomorpholin-3-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(C(=O)CC3CSCCN3)C2)nn1
InChIInChI=1S/C12H17N5O3S/c18-11(3-8-7-21-2-1-13-8)16-4-9(5-16)17-6-10(12(19)20)14-15-17/h6,8-9,13H,1-5,7H2,(H,19,20)
InChIKeyBCINHFKKBMVMTP-UHFFFAOYSA-N
MW311.37 g/mol
LogP-0.55
Rot. Bonds4

About 1-[1-(2-thiomorpholin-3-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid

1-[1-(2-thiomorpholin-3-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79308861) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is 1-[1-(2-thiomorpholin-3-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-thiomorpholin-3-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79308861
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name1-[1-(2-thiomorpholin-3-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(C(=O)CC3CSCCN3)C2)nn1
InChIInChI=1S/C12H17N5O3S/c18-11(3-8-7-21-2-1-13-8)16-4-9(5-16)17-6-10(12(19)20)14-15-17/h6,8-9,13H,1-5,7H2,(H,19,20)
InChIKeyBCINHFKKBMVMTP-UHFFFAOYSA-N
XLogP-0.55
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[1-(2-thiomorpholin-3-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-[1-(2-piperidin-3-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79312328
1-(azetidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 130547018
1-[1-[2-(1-aminocyclopentyl)acetyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311906
1-[1-[3-(ethylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311071
1-piperidin-1-yl-2-thiomorpholin-3-ylethanone
CID 66423001
1-[1-[2-(prop-2-ynylamino)acetyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79312145
1-[1-(3-cyclopentylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 75356198
1-[1-[(2R)-pyrrolidine-2-carbonyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 104901262
1-(3-piperidin-1-ylpyrrolidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 66422097
1-(1-heptanoylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309145
1-[1-[2-[1-(aminomethyl)cyclobutyl]acetyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 81176615
1-[1-(3,4,4-trimethylpentanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311252

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-thiomorpholin-3-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(2-thiomorpholin-3-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid (CID 79308861) is 1-[1-(2-thiomorpholin-3-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2-thiomorpholin-3-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(2-thiomorpholin-3-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid is O=C(O)c1cn(C2CN(C(=O)CC3CSCCN3)C2)nn1.
What is the InChIKey of 1-[1-(2-thiomorpholin-3-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is BCINHFKKBMVMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c18-11(3-8-7-21-2-1-13-8)16-4-9(5-16)17-6-10(12(19)20)14-15-17/h6,8-9,13H,1-5,7H2,(H,19,20).
What are the key properties of 1-[1-(2-thiomorpholin-3-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(2-thiomorpholin-3-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 311.37 g/mol, XLogP of -0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-thiomorpholin-3-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79308861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).