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

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Related Compounds

1-[1-[propan-2-yl(propyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79309397
1-[1-[cyclopentyl(methyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79309643
1-[1-(2-methylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79308885
1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311104
1-[1-(3,4,4-trimethylpentanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311252
1-[1-[2-methyl-3-(methylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311070
1-(1-prop-2-ynoylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309642
1-[1-(5-methylhexan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79316563
1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311077
1-(1-heptanoylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309145
1-[1-(pentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309678
1-[1-(3-methylpentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 106330658

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).