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

C10H17N3O2S — CID 104523031

IUPAC2-(4-propan-2-yl-1,2,4-triazol-3-yl)thiane 1,1-dioxide
SMILESCC(C)n1cnnc1C1CCCCS1(=O)=O
InChIInChI=1S/C10H17N3O2S/c1-8(2)13-7-11-12-10(13)9-5-3-4-6-16(9,14)15/h7-9H,3-6H2,1-2H3
InChIKeyTZSPFZBLRKUUTO-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.50
Rot. Bonds2

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

2-(4-propan-2-yl-1,2,4-triazol-3-yl)thiane 1,1-dioxide (PubChem CID 104523031) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-(4-propan-2-yl-1,2,4-triazol-3-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name2-(4-propan-2-yl-1,2,4-triazol-3-yl)thiane 1,1-dioxide
PubChem CID104523031
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name2-(4-propan-2-yl-1,2,4-triazol-3-yl)thiane 1,1-dioxide
SMILESCC(C)n1cnnc1C1CCCCS1(=O)=O
InChIInChI=1S/C10H17N3O2S/c1-8(2)13-7-11-12-10(13)9-5-3-4-6-16(9,14)15/h7-9H,3-6H2,1-2H3
InChIKeyTZSPFZBLRKUUTO-UHFFFAOYSA-N
XLogP1.50
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-tert-butyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide
CID 113422585
2-(4-propyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide
CID 104523038
3-cyclobutyl-4-propan-2-yl-1,2,4-triazole
CID 115393971
2-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
CID 62406030
2-[5-(bromomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]thiane 1,1-dioxide
CID 104523064
4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
CID 50988293
3-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
CID 115393838
2-(8-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)thiane 1,1-dioxide
CID 102791668
2-(4-propan-2-yl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
CID 55108375
3-(4-tert-butylcyclohexyl)-4-propan-2-yl-1,2,4-triazole
CID 113301075
3-(3-oxabicyclo[3.1.0]hexan-6-yl)-4-propan-2-yl-1,2,4-triazole
CID 130965055
2-(8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thiane 1,1-dioxide
CID 117145442

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-yl-1,2,4-triazol-3-yl)thiane 1,1-dioxide?
The IUPAC name of 2-(4-propan-2-yl-1,2,4-triazol-3-yl)thiane 1,1-dioxide (CID 104523031) is 2-(4-propan-2-yl-1,2,4-triazol-3-yl)thiane 1,1-dioxide.
What is the SMILES notation for 2-(4-propan-2-yl-1,2,4-triazol-3-yl)thiane 1,1-dioxide?
The canonical SMILES for 2-(4-propan-2-yl-1,2,4-triazol-3-yl)thiane 1,1-dioxide is CC(C)n1cnnc1C1CCCCS1(=O)=O.
What is the InChIKey of 2-(4-propan-2-yl-1,2,4-triazol-3-yl)thiane 1,1-dioxide?
The InChIKey is TZSPFZBLRKUUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-8(2)13-7-11-12-10(13)9-5-3-4-6-16(9,14)15/h7-9H,3-6H2,1-2H3.
What are the key properties of 2-(4-propan-2-yl-1,2,4-triazol-3-yl)thiane 1,1-dioxide?
2-(4-propan-2-yl-1,2,4-triazol-3-yl)thiane 1,1-dioxide has a molecular weight of 243.33 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-yl-1,2,4-triazol-3-yl)thiane 1,1-dioxide is sourced from PubChem (CID 104523031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).