5-methylsulfanyl-1-prop-2-enyltriazole

C6H9N3S — CID 12502189

IUPAC5-methylsulfanyl-1-prop-2-enyltriazole
SMILESC=CCn1nncc1SC
InChIInChI=1S/C6H9N3S/c1-3-4-9-6(10-2)5-7-8-9/h3,5H,1,4H2,2H3
InChIKeyFRDYABBLETUTDN-UHFFFAOYSA-N
MW155.23 g/mol
LogP1.19
Rot. Bonds3

About 5-methylsulfanyl-1-prop-2-enyltriazole

5-methylsulfanyl-1-prop-2-enyltriazole (PubChem CID 12502189) has the molecular formula C6H9N3S and a molecular weight of 155.23 g/mol. Its IUPAC name is 5-methylsulfanyl-1-prop-2-enyltriazole.

Molecular Properties

Compound Name5-methylsulfanyl-1-prop-2-enyltriazole
PubChem CID12502189
Molecular FormulaC6H9N3S
Molecular Weight155.23 g/mol
Exact Mass155.05
IUPAC Name5-methylsulfanyl-1-prop-2-enyltriazole
SMILESC=CCn1nncc1SC
InChIInChI=1S/C6H9N3S/c1-3-4-9-6(10-2)5-7-8-9/h3,5H,1,4H2,2H3
InChIKeyFRDYABBLETUTDN-UHFFFAOYSA-N
XLogP1.19
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.23
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-methylsulfanyl-1-prop-2-enyltriazole 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 5-methylsulfanyl-1-prop-2-enyltriazole?
The IUPAC name of 5-methylsulfanyl-1-prop-2-enyltriazole (CID 12502189) is 5-methylsulfanyl-1-prop-2-enyltriazole.
What is the SMILES notation for 5-methylsulfanyl-1-prop-2-enyltriazole?
The canonical SMILES for 5-methylsulfanyl-1-prop-2-enyltriazole is C=CCn1nncc1SC.
What is the InChIKey of 5-methylsulfanyl-1-prop-2-enyltriazole?
The InChIKey is FRDYABBLETUTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3S/c1-3-4-9-6(10-2)5-7-8-9/h3,5H,1,4H2,2H3.
What are the key properties of 5-methylsulfanyl-1-prop-2-enyltriazole?
5-methylsulfanyl-1-prop-2-enyltriazole has a molecular weight of 155.23 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-1-prop-2-enyltriazole is sourced from PubChem (CID 12502189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).