3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide

C9H16N4O2S — CID 80520388

IUPAC3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESCCn1cnnc1CC1CS(=O)(=O)CCN1
InChIInChI=1S/C9H16N4O2S/c1-2-13-7-11-12-9(13)5-8-6-16(14,15)4-3-10-8/h7-8,10H,2-6H2,1H3
InChIKeyUWQMLNQXPQLEFJ-UHFFFAOYSA-N
MW244.32 g/mol
LogP-0.77
Rot. Bonds3

About 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide

3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 80520388) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID80520388
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC Name3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESCCn1cnnc1CC1CS(=O)(=O)CCN1
InChIInChI=1S/C9H16N4O2S/c1-2-13-7-11-12-9(13)5-8-6-16(14,15)4-3-10-8/h7-8,10H,2-6H2,1H3
InChIKeyUWQMLNQXPQLEFJ-UHFFFAOYSA-N
XLogP-0.77
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide (CID 80520388) is 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide is CCn1cnnc1CC1CS(=O)(=O)CCN1.
What is the InChIKey of 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is UWQMLNQXPQLEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S/c1-2-13-7-11-12-9(13)5-8-6-16(14,15)4-3-10-8/h7-8,10H,2-6H2,1H3.
What are the key properties of 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide?
3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 244.32 g/mol, XLogP of -0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 80520388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).