5-ethylsulfanyl-1-methyltriazole

C5H9N3S — CID 12502187

IUPAC5-ethylsulfanyl-1-methyltriazole
SMILESCCSc1cnnn1C
InChIInChI=1S/C5H9N3S/c1-3-9-5-4-6-7-8(5)2/h4H,3H2,1-2H3
InChIKeyXHBKFXJEASDMQI-UHFFFAOYSA-N
MW143.21 g/mol
LogP0.93
Rot. Bonds2

About 5-ethylsulfanyl-1-methyltriazole

5-ethylsulfanyl-1-methyltriazole (PubChem CID 12502187) has the molecular formula C5H9N3S and a molecular weight of 143.21 g/mol. Its IUPAC name is 5-ethylsulfanyl-1-methyltriazole.

Molecular Properties

Compound Name5-ethylsulfanyl-1-methyltriazole
PubChem CID12502187
Molecular FormulaC5H9N3S
Molecular Weight143.21 g/mol
Exact Mass143.05
IUPAC Name5-ethylsulfanyl-1-methyltriazole
SMILESCCSc1cnnn1C
InChIInChI=1S/C5H9N3S/c1-3-9-5-4-6-7-8(5)2/h4H,3H2,1-2H3
InChIKeyXHBKFXJEASDMQI-UHFFFAOYSA-N
XLogP0.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.21
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-1-methyltriazole?
The IUPAC name of 5-ethylsulfanyl-1-methyltriazole (CID 12502187) is 5-ethylsulfanyl-1-methyltriazole.
What is the SMILES notation for 5-ethylsulfanyl-1-methyltriazole?
The canonical SMILES for 5-ethylsulfanyl-1-methyltriazole is CCSc1cnnn1C.
What is the InChIKey of 5-ethylsulfanyl-1-methyltriazole?
The InChIKey is XHBKFXJEASDMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3S/c1-3-9-5-4-6-7-8(5)2/h4H,3H2,1-2H3.
What are the key properties of 5-ethylsulfanyl-1-methyltriazole?
5-ethylsulfanyl-1-methyltriazole has a molecular weight of 143.21 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-1-methyltriazole is sourced from PubChem (CID 12502187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).