1-(2-methylsulfanylethyl)-1,2,4-triazole

C5H9N3S — CID 20727856

IUPAC1-(2-methylsulfanylethyl)-1,2,4-triazole
SMILESCSCCn1cncn1
InChIInChI=1S/C5H9N3S/c1-9-3-2-8-5-6-4-7-8/h4-5H,2-3H2,1H3
InChIKeyXYATXQSXNPALPQ-UHFFFAOYSA-N
MW143.21 g/mol
LogP0.64
Rot. Bonds3

About 1-(2-methylsulfanylethyl)-1,2,4-triazole

1-(2-methylsulfanylethyl)-1,2,4-triazole (PubChem CID 20727856) has the molecular formula C5H9N3S and a molecular weight of 143.21 g/mol. Its IUPAC name is 1-(2-methylsulfanylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-methylsulfanylethyl)-1,2,4-triazole
PubChem CID20727856
Molecular FormulaC5H9N3S
Molecular Weight143.21 g/mol
Exact Mass143.05
IUPAC Name1-(2-methylsulfanylethyl)-1,2,4-triazole
SMILESCSCCn1cncn1
InChIInChI=1S/C5H9N3S/c1-9-3-2-8-5-6-4-7-8/h4-5H,2-3H2,1H3
InChIKeyXYATXQSXNPALPQ-UHFFFAOYSA-N
XLogP0.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.21
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylethyl)-1,2,4-triazole?
The IUPAC name of 1-(2-methylsulfanylethyl)-1,2,4-triazole (CID 20727856) is 1-(2-methylsulfanylethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(2-methylsulfanylethyl)-1,2,4-triazole?
The canonical SMILES for 1-(2-methylsulfanylethyl)-1,2,4-triazole is CSCCn1cncn1.
What is the InChIKey of 1-(2-methylsulfanylethyl)-1,2,4-triazole?
The InChIKey is XYATXQSXNPALPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3S/c1-9-3-2-8-5-6-4-7-8/h4-5H,2-3H2,1H3.
What are the key properties of 1-(2-methylsulfanylethyl)-1,2,4-triazole?
1-(2-methylsulfanylethyl)-1,2,4-triazole has a molecular weight of 143.21 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylethyl)-1,2,4-triazole is sourced from PubChem (CID 20727856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).