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

C12H22N4O3S — CID 129099066

IUPAC4-[[3-(2-propoxyethyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESCCCOCCn1nncc1CN1CCS(=O)(=O)CC1
InChIInChI=1S/C12H22N4O3S/c1-2-6-19-7-3-16-12(10-13-14-16)11-15-4-8-20(17,18)9-5-15/h10H,2-9,11H2,1H3
InChIKeyHSAQJFDWDZQLRS-UHFFFAOYSA-N
MW302.40 g/mol
LogP-0.06
Rot. Bonds7

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

4-[[3-(2-propoxyethyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 129099066) has the molecular formula C12H22N4O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-[[3-(2-propoxyethyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[[3-(2-propoxyethyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID129099066
Molecular FormulaC12H22N4O3S
Molecular Weight302.40 g/mol
Exact Mass302.14
IUPAC Name4-[[3-(2-propoxyethyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESCCCOCCn1nncc1CN1CCS(=O)(=O)CC1
InChIInChI=1S/C12H22N4O3S/c1-2-6-19-7-3-16-12(10-13-14-16)11-15-4-8-20(17,18)9-5-15/h10H,2-9,11H2,1H3
InChIKeyHSAQJFDWDZQLRS-UHFFFAOYSA-N
XLogP-0.06
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-propoxyethyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[[3-(2-propoxyethyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide (CID 129099066) is 4-[[3-(2-propoxyethyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[[3-(2-propoxyethyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[[3-(2-propoxyethyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide is CCCOCCn1nncc1CN1CCS(=O)(=O)CC1.
What is the InChIKey of 4-[[3-(2-propoxyethyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is HSAQJFDWDZQLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3S/c1-2-6-19-7-3-16-12(10-13-14-16)11-15-4-8-20(17,18)9-5-15/h10H,2-9,11H2,1H3.
What are the key properties of 4-[[3-(2-propoxyethyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide?
4-[[3-(2-propoxyethyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 302.40 g/mol, XLogP of -0.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-propoxyethyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 129099066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).