5-tert-butyl-1-(3-ethylsulfonylpropyl)triazol-4-amine

C11H22N4O2S — CID 79548259

IUPAC5-tert-butyl-1-(3-ethylsulfonylpropyl)triazol-4-amine
SMILESCCS(=O)(=O)CCCn1nnc(N)c1C(C)(C)C
InChIInChI=1S/C11H22N4O2S/c1-5-18(16,17)8-6-7-15-9(11(2,3)4)10(12)13-14-15/h5-8,12H2,1-4H3
InChIKeyJQBOHHROVNPIMK-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.98
Rot. Bonds5

About 5-tert-butyl-1-(3-ethylsulfonylpropyl)triazol-4-amine

5-tert-butyl-1-(3-ethylsulfonylpropyl)triazol-4-amine (PubChem CID 79548259) has the molecular formula C11H22N4O2S and a molecular weight of 274.39 g/mol. Its IUPAC name is 5-tert-butyl-1-(3-ethylsulfonylpropyl)triazol-4-amine.

Molecular Properties

Compound Name5-tert-butyl-1-(3-ethylsulfonylpropyl)triazol-4-amine
PubChem CID79548259
Molecular FormulaC11H22N4O2S
Molecular Weight274.39 g/mol
Exact Mass274.15
IUPAC Name5-tert-butyl-1-(3-ethylsulfonylpropyl)triazol-4-amine
SMILESCCS(=O)(=O)CCCn1nnc(N)c1C(C)(C)C
InChIInChI=1S/C11H22N4O2S/c1-5-18(16,17)8-6-7-15-9(11(2,3)4)10(12)13-14-15/h5-8,12H2,1-4H3
InChIKeyJQBOHHROVNPIMK-UHFFFAOYSA-N
XLogP0.98
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(3-ethylsulfonylpropyl)triazol-4-amine?
The IUPAC name of 5-tert-butyl-1-(3-ethylsulfonylpropyl)triazol-4-amine (CID 79548259) is 5-tert-butyl-1-(3-ethylsulfonylpropyl)triazol-4-amine.
What is the SMILES notation for 5-tert-butyl-1-(3-ethylsulfonylpropyl)triazol-4-amine?
The canonical SMILES for 5-tert-butyl-1-(3-ethylsulfonylpropyl)triazol-4-amine is CCS(=O)(=O)CCCn1nnc(N)c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-(3-ethylsulfonylpropyl)triazol-4-amine?
The InChIKey is JQBOHHROVNPIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O2S/c1-5-18(16,17)8-6-7-15-9(11(2,3)4)10(12)13-14-15/h5-8,12H2,1-4H3.
What are the key properties of 5-tert-butyl-1-(3-ethylsulfonylpropyl)triazol-4-amine?
5-tert-butyl-1-(3-ethylsulfonylpropyl)triazol-4-amine has a molecular weight of 274.39 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(3-ethylsulfonylpropyl)triazol-4-amine is sourced from PubChem (CID 79548259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).