4-methyl-1-methylsulfonyltriazole

C4H7N3O2S — CID 139378898

IUPAC4-methyl-1-methylsulfonyltriazole
SMILESCc1cn(S(C)(=O)=O)nn1
InChIInChI=1S/C4H7N3O2S/c1-4-3-7(6-5-4)10(2,8)9/h3H,1-2H3
InChIKeyPBRMJRWDPZUDQV-UHFFFAOYSA-N
MW161.19 g/mol
LogP-0.61
Rot. Bonds1

About 4-methyl-1-methylsulfonyltriazole

4-methyl-1-methylsulfonyltriazole (PubChem CID 139378898) has the molecular formula C4H7N3O2S and a molecular weight of 161.19 g/mol. Its IUPAC name is 4-methyl-1-methylsulfonyltriazole.

Molecular Properties

Compound Name4-methyl-1-methylsulfonyltriazole
PubChem CID139378898
Molecular FormulaC4H7N3O2S
Molecular Weight161.19 g/mol
Exact Mass161.03
IUPAC Name4-methyl-1-methylsulfonyltriazole
SMILESCc1cn(S(C)(=O)=O)nn1
InChIInChI=1S/C4H7N3O2S/c1-4-3-7(6-5-4)10(2,8)9/h3H,1-2H3
InChIKeyPBRMJRWDPZUDQV-UHFFFAOYSA-N
XLogP-0.61
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.19
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-methylsulfonyltriazole?
The IUPAC name of 4-methyl-1-methylsulfonyltriazole (CID 139378898) is 4-methyl-1-methylsulfonyltriazole.
What is the SMILES notation for 4-methyl-1-methylsulfonyltriazole?
The canonical SMILES for 4-methyl-1-methylsulfonyltriazole is Cc1cn(S(C)(=O)=O)nn1.
What is the InChIKey of 4-methyl-1-methylsulfonyltriazole?
The InChIKey is PBRMJRWDPZUDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O2S/c1-4-3-7(6-5-4)10(2,8)9/h3H,1-2H3.
What are the key properties of 4-methyl-1-methylsulfonyltriazole?
4-methyl-1-methylsulfonyltriazole has a molecular weight of 161.19 g/mol, XLogP of -0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-methylsulfonyltriazole is sourced from PubChem (CID 139378898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).