2-(4-cyclobutyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetic acid

C9H13N3O2S — CID 83892882

IUPAC2-(4-cyclobutyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetic acid
SMILESCSc1nnc(CC(=O)O)n1C1CCC1
InChIInChI=1S/C9H13N3O2S/c1-15-9-11-10-7(5-8(13)14)12(9)6-3-2-4-6/h6H,2-5H2,1H3,(H,13,14)
InChIKeyKESFZJPGBGIVMH-UHFFFAOYSA-N
MW227.29 g/mol
LogP1.35
Rot. Bonds4

About 2-(4-cyclobutyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetic acid

2-(4-cyclobutyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetic acid (PubChem CID 83892882) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-(4-cyclobutyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-cyclobutyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetic acid
PubChem CID83892882
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name2-(4-cyclobutyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetic acid
SMILESCSc1nnc(CC(=O)O)n1C1CCC1
InChIInChI=1S/C9H13N3O2S/c1-15-9-11-10-7(5-8(13)14)12(9)6-3-2-4-6/h6H,2-5H2,1H3,(H,13,14)
InChIKeyKESFZJPGBGIVMH-UHFFFAOYSA-N
XLogP1.35
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclobutyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetic acid?
The IUPAC name of 2-(4-cyclobutyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetic acid (CID 83892882) is 2-(4-cyclobutyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetic acid.
What is the SMILES notation for 2-(4-cyclobutyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetic acid?
The canonical SMILES for 2-(4-cyclobutyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetic acid is CSc1nnc(CC(=O)O)n1C1CCC1.
What is the InChIKey of 2-(4-cyclobutyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetic acid?
The InChIKey is KESFZJPGBGIVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-15-9-11-10-7(5-8(13)14)12(9)6-3-2-4-6/h6H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-(4-cyclobutyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetic acid?
2-(4-cyclobutyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetic acid has a molecular weight of 227.29 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclobutyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetic acid is sourced from PubChem (CID 83892882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).