5-methyl-3-methylsulfanyl-1H-1,2,4-triazole

C4H7N3S — CID 544852

IUPAC5-methyl-3-methylsulfanyl-1H-1,2,4-triazole
SMILESCSc1n[nH]c(C)n1
InChIInChI=1S/C4H7N3S/c1-3-5-4(8-2)7-6-3/h1-2H3,(H,5,6,7)
InChIKeyIJQOCRRZPZXSQL-UHFFFAOYSA-N
MW129.19 g/mol
LogP0.84
Rot. Bonds1

About 5-methyl-3-methylsulfanyl-1H-1,2,4-triazole

5-methyl-3-methylsulfanyl-1H-1,2,4-triazole (PubChem CID 544852) has the molecular formula C4H7N3S and a molecular weight of 129.19 g/mol. Its IUPAC name is 5-methyl-3-methylsulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-methylsulfanyl-1H-1,2,4-triazole
PubChem CID544852
Molecular FormulaC4H7N3S
Molecular Weight129.19 g/mol
Exact Mass129.04
IUPAC Name5-methyl-3-methylsulfanyl-1H-1,2,4-triazole
SMILESCSc1n[nH]c(C)n1
InChIInChI=1S/C4H7N3S/c1-3-5-4(8-2)7-6-3/h1-2H3,(H,5,6,7)
InChIKeyIJQOCRRZPZXSQL-UHFFFAOYSA-N
XLogP0.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.19
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-methylsulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-methylsulfanyl-1H-1,2,4-triazole (CID 544852) is 5-methyl-3-methylsulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-methylsulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-methylsulfanyl-1H-1,2,4-triazole is CSc1n[nH]c(C)n1.
What is the InChIKey of 5-methyl-3-methylsulfanyl-1H-1,2,4-triazole?
The InChIKey is IJQOCRRZPZXSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3S/c1-3-5-4(8-2)7-6-3/h1-2H3,(H,5,6,7).
What are the key properties of 5-methyl-3-methylsulfanyl-1H-1,2,4-triazole?
5-methyl-3-methylsulfanyl-1H-1,2,4-triazole has a molecular weight of 129.19 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-methylsulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 544852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).