5-methyl-3-(methylsulfinylmethyl)-1H-1,2,4-triazole

C5H9N3OS — CID 142566121

IUPAC5-methyl-3-(methylsulfinylmethyl)-1H-1,2,4-triazole
SMILESCc1nc(CS(C)=O)n[nH]1
InChIInChI=1S/C5H9N3OS/c1-4-6-5(8-7-4)3-10(2)9/h3H2,1-2H3,(H,6,7,8)
InChIKeyJNJVWFIRPMLSJJ-UHFFFAOYSA-N
MW159.21 g/mol
LogP-0.01
Rot. Bonds2

About 5-methyl-3-(methylsulfinylmethyl)-1H-1,2,4-triazole

5-methyl-3-(methylsulfinylmethyl)-1H-1,2,4-triazole (PubChem CID 142566121) has the molecular formula C5H9N3OS and a molecular weight of 159.21 g/mol. Its IUPAC name is 5-methyl-3-(methylsulfinylmethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-(methylsulfinylmethyl)-1H-1,2,4-triazole
PubChem CID142566121
Molecular FormulaC5H9N3OS
Molecular Weight159.21 g/mol
Exact Mass159.05
IUPAC Name5-methyl-3-(methylsulfinylmethyl)-1H-1,2,4-triazole
SMILESCc1nc(CS(C)=O)n[nH]1
InChIInChI=1S/C5H9N3OS/c1-4-6-5(8-7-4)3-10(2)9/h3H2,1-2H3,(H,6,7,8)
InChIKeyJNJVWFIRPMLSJJ-UHFFFAOYSA-N
XLogP-0.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(methylsulfinylmethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-(methylsulfinylmethyl)-1H-1,2,4-triazole (CID 142566121) is 5-methyl-3-(methylsulfinylmethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-(methylsulfinylmethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-(methylsulfinylmethyl)-1H-1,2,4-triazole is Cc1nc(CS(C)=O)n[nH]1.
What is the InChIKey of 5-methyl-3-(methylsulfinylmethyl)-1H-1,2,4-triazole?
The InChIKey is JNJVWFIRPMLSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3OS/c1-4-6-5(8-7-4)3-10(2)9/h3H2,1-2H3,(H,6,7,8).
What are the key properties of 5-methyl-3-(methylsulfinylmethyl)-1H-1,2,4-triazole?
5-methyl-3-(methylsulfinylmethyl)-1H-1,2,4-triazole has a molecular weight of 159.21 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(methylsulfinylmethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 142566121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).