2-(4-tert-butyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide

C11H19N3O2S — CID 113422585

IUPAC2-(4-tert-butyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide
SMILESCC(C)(C)n1cnnc1C1CCCCS1(=O)=O
InChIInChI=1S/C11H19N3O2S/c1-11(2,3)14-8-12-13-10(14)9-6-4-5-7-17(9,15)16/h8-9H,4-7H2,1-3H3
InChIKeyZQKCIENDAICCMS-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.67
Rot. Bonds1

About 2-(4-tert-butyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide

2-(4-tert-butyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide (PubChem CID 113422585) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-(4-tert-butyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name2-(4-tert-butyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide
PubChem CID113422585
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name2-(4-tert-butyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide
SMILESCC(C)(C)n1cnnc1C1CCCCS1(=O)=O
InChIInChI=1S/C11H19N3O2S/c1-11(2,3)14-8-12-13-10(14)9-6-4-5-7-17(9,15)16/h8-9H,4-7H2,1-3H3
InChIKeyZQKCIENDAICCMS-UHFFFAOYSA-N
XLogP1.67
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-propan-2-yl-1,2,4-triazol-3-yl)thiane 1,1-dioxide
CID 104523031
2-(4-propyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide
CID 104523038
4-tert-butyl-3-cyclopentyl-1,2,4-triazole
CID 115394543
3-(1,1-dioxothian-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-amine
CID 117144113
[5-(1,1-dioxothian-2-yl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 104523095
6-(1,1-dioxothian-2-yl)pyridazin-4-amine
CID 117105830
3-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-ol
CID 117151348
2-(6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)thiane 1,1-dioxide
CID 117154081
ethyl 5-(1,1-dioxothian-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 113422475
[5-(1,1-dioxothian-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 104523013
3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-5-carbaldehyde
CID 117141043
2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thiolane 1,1-dioxide
CID 117148490

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide?
The IUPAC name of 2-(4-tert-butyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide (CID 113422585) is 2-(4-tert-butyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide.
What is the SMILES notation for 2-(4-tert-butyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide?
The canonical SMILES for 2-(4-tert-butyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide is CC(C)(C)n1cnnc1C1CCCCS1(=O)=O.
What is the InChIKey of 2-(4-tert-butyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide?
The InChIKey is ZQKCIENDAICCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-11(2,3)14-8-12-13-10(14)9-6-4-5-7-17(9,15)16/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-(4-tert-butyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide?
2-(4-tert-butyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide has a molecular weight of 257.36 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide is sourced from PubChem (CID 113422585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).