1-[1-[methyl(2-methylsulfanylethyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid

C11H17N5O3S — CID 115986470

IUPAC1-[1-[methyl(2-methylsulfanylethyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESCSCCN(C)C(=O)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C11H17N5O3S/c1-14(3-4-20-2)11(19)15-5-8(6-15)16-7-9(10(17)18)12-13-16/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKeyARJTWCUXHRYGPD-UHFFFAOYSA-N
MW299.36 g/mol
LogP0.25
Rot. Bonds5

About 1-[1-[methyl(2-methylsulfanylethyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid

1-[1-[methyl(2-methylsulfanylethyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 115986470) has the molecular formula C11H17N5O3S and a molecular weight of 299.36 g/mol. Its IUPAC name is 1-[1-[methyl(2-methylsulfanylethyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[methyl(2-methylsulfanylethyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID115986470
Molecular FormulaC11H17N5O3S
Molecular Weight299.36 g/mol
Exact Mass299.11
IUPAC Name1-[1-[methyl(2-methylsulfanylethyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESCSCCN(C)C(=O)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C11H17N5O3S/c1-14(3-4-20-2)11(19)15-5-8(6-15)16-7-9(10(17)18)12-13-16/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKeyARJTWCUXHRYGPD-UHFFFAOYSA-N
XLogP0.25
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[1-[methyl(2-methylsulfanylethyl)carbamoyl]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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[methyl(2-methylsulfanylethyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-[methyl(2-methylsulfanylethyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid (CID 115986470) is 1-[1-[methyl(2-methylsulfanylethyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[methyl(2-methylsulfanylethyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[methyl(2-methylsulfanylethyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid is CSCCN(C)C(=O)N1CC(n2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[1-[methyl(2-methylsulfanylethyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is ARJTWCUXHRYGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3S/c1-14(3-4-20-2)11(19)15-5-8(6-15)16-7-9(10(17)18)12-13-16/h7-8H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 1-[1-[methyl(2-methylsulfanylethyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-[methyl(2-methylsulfanylethyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 299.36 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[methyl(2-methylsulfanylethyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 115986470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).