3,5-diethyl-1-(3-methylsulfonylpropyl)-1,2,4-triazole

C10H19N3O2S — CID 71859150

IUPAC3,5-diethyl-1-(3-methylsulfonylpropyl)-1,2,4-triazole
SMILESCCc1nc(CC)n(CCCS(C)(=O)=O)n1
InChIInChI=1S/C10H19N3O2S/c1-4-9-11-10(5-2)13(12-9)7-6-8-16(3,14)15/h4-8H2,1-3H3
InChIKeyGPVGMXXZIWCEEK-UHFFFAOYSA-N
MW245.35 g/mol
LogP0.84
Rot. Bonds6

About 3,5-diethyl-1-(3-methylsulfonylpropyl)-1,2,4-triazole

3,5-diethyl-1-(3-methylsulfonylpropyl)-1,2,4-triazole (PubChem CID 71859150) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is 3,5-diethyl-1-(3-methylsulfonylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3,5-diethyl-1-(3-methylsulfonylpropyl)-1,2,4-triazole
PubChem CID71859150
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC Name3,5-diethyl-1-(3-methylsulfonylpropyl)-1,2,4-triazole
SMILESCCc1nc(CC)n(CCCS(C)(=O)=O)n1
InChIInChI=1S/C10H19N3O2S/c1-4-9-11-10(5-2)13(12-9)7-6-8-16(3,14)15/h4-8H2,1-3H3
InChIKeyGPVGMXXZIWCEEK-UHFFFAOYSA-N
XLogP0.84
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-1-(3-methylsulfonylpropyl)-1,2,4-triazole?
The IUPAC name of 3,5-diethyl-1-(3-methylsulfonylpropyl)-1,2,4-triazole (CID 71859150) is 3,5-diethyl-1-(3-methylsulfonylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3,5-diethyl-1-(3-methylsulfonylpropyl)-1,2,4-triazole?
The canonical SMILES for 3,5-diethyl-1-(3-methylsulfonylpropyl)-1,2,4-triazole is CCc1nc(CC)n(CCCS(C)(=O)=O)n1.
What is the InChIKey of 3,5-diethyl-1-(3-methylsulfonylpropyl)-1,2,4-triazole?
The InChIKey is GPVGMXXZIWCEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-4-9-11-10(5-2)13(12-9)7-6-8-16(3,14)15/h4-8H2,1-3H3.
What are the key properties of 3,5-diethyl-1-(3-methylsulfonylpropyl)-1,2,4-triazole?
3,5-diethyl-1-(3-methylsulfonylpropyl)-1,2,4-triazole has a molecular weight of 245.35 g/mol, XLogP of 0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-1-(3-methylsulfonylpropyl)-1,2,4-triazole is sourced from PubChem (CID 71859150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).