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

C10H17N3O2S — CID 104523038

IUPAC2-(4-propyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide
SMILESCCCn1cnnc1C1CCCCS1(=O)=O
InChIInChI=1S/C10H17N3O2S/c1-2-6-13-8-11-12-10(13)9-5-3-4-7-16(9,14)15/h8-9H,2-7H2,1H3
InChIKeyZLRDYVGWHNRGNU-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.33
Rot. Bonds3

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

2-(4-propyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide (PubChem CID 104523038) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-(4-propyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name2-(4-propyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide
PubChem CID104523038
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name2-(4-propyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide
SMILESCCCn1cnnc1C1CCCCS1(=O)=O
InChIInChI=1S/C10H17N3O2S/c1-2-6-13-8-11-12-10(13)9-5-3-4-7-16(9,14)15/h8-9H,2-7H2,1H3
InChIKeyZLRDYVGWHNRGNU-UHFFFAOYSA-N
XLogP1.33
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide?
The IUPAC name of 2-(4-propyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide (CID 104523038) is 2-(4-propyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide.
What is the SMILES notation for 2-(4-propyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide?
The canonical SMILES for 2-(4-propyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide is CCCn1cnnc1C1CCCCS1(=O)=O.
What is the InChIKey of 2-(4-propyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide?
The InChIKey is ZLRDYVGWHNRGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-2-6-13-8-11-12-10(13)9-5-3-4-7-16(9,14)15/h8-9H,2-7H2,1H3.
What are the key properties of 2-(4-propyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide?
2-(4-propyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide has a molecular weight of 243.33 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide is sourced from PubChem (CID 104523038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).