3-(2-cyclobutylideneethylsulfanyl)-4-methyl-1,2,4-triazole

C9H13N3S — CID 130744009

IUPAC3-(2-cyclobutylideneethylsulfanyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCC=C1CCC1
InChIInChI=1S/C9H13N3S/c1-12-7-10-11-9(12)13-6-5-8-3-2-4-8/h5,7H,2-4,6H2,1H3
InChIKeyJBCLJSHWESWIOJ-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.02
Rot. Bonds3

About 3-(2-cyclobutylideneethylsulfanyl)-4-methyl-1,2,4-triazole

3-(2-cyclobutylideneethylsulfanyl)-4-methyl-1,2,4-triazole (PubChem CID 130744009) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 3-(2-cyclobutylideneethylsulfanyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-cyclobutylideneethylsulfanyl)-4-methyl-1,2,4-triazole
PubChem CID130744009
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name3-(2-cyclobutylideneethylsulfanyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCC=C1CCC1
InChIInChI=1S/C9H13N3S/c1-12-7-10-11-9(12)13-6-5-8-3-2-4-8/h5,7H,2-4,6H2,1H3
InChIKeyJBCLJSHWESWIOJ-UHFFFAOYSA-N
XLogP2.02
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclobutylideneethylsulfanyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(2-cyclobutylideneethylsulfanyl)-4-methyl-1,2,4-triazole (CID 130744009) is 3-(2-cyclobutylideneethylsulfanyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-cyclobutylideneethylsulfanyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2-cyclobutylideneethylsulfanyl)-4-methyl-1,2,4-triazole is Cn1cnnc1SCC=C1CCC1.
What is the InChIKey of 3-(2-cyclobutylideneethylsulfanyl)-4-methyl-1,2,4-triazole?
The InChIKey is JBCLJSHWESWIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c1-12-7-10-11-9(12)13-6-5-8-3-2-4-8/h5,7H,2-4,6H2,1H3.
What are the key properties of 3-(2-cyclobutylideneethylsulfanyl)-4-methyl-1,2,4-triazole?
3-(2-cyclobutylideneethylsulfanyl)-4-methyl-1,2,4-triazole has a molecular weight of 195.29 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclobutylideneethylsulfanyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 130744009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).