3-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide

C12H22N4O2S — CID 115825867

IUPAC3-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESCn1nc(C(C)(C)C)nc1CC1CS(=O)(=O)CCN1
InChIInChI=1S/C12H22N4O2S/c1-12(2,3)11-14-10(16(4)15-11)7-9-8-19(17,18)6-5-13-9/h9,13H,5-8H2,1-4H3
InChIKeyRIHCRMFGBWDDBN-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.04
Rot. Bonds2

About 3-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide

3-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 115825867) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name3-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID115825867
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC Name3-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESCn1nc(C(C)(C)C)nc1CC1CS(=O)(=O)CCN1
InChIInChI=1S/C12H22N4O2S/c1-12(2,3)11-14-10(16(4)15-11)7-9-8-19(17,18)6-5-13-9/h9,13H,5-8H2,1-4H3
InChIKeyRIHCRMFGBWDDBN-UHFFFAOYSA-N
XLogP0.04
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide with MolForge

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Related Compounds

3-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 115825871
3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 80520388
5-(azetidin-3-ylmethyl)-3-tert-butyl-1-methyl-1,2,4-triazole
CID 64610850
3-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 80520676
3-[(4-methylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 82292536
3-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)-1,4-thiazinane 1,1-dioxide
CID 80518981
3-[(1-propan-2-ylimidazo[4,5-c]pyridin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 80515131
3-benzyl-1,4-thiazinane 1,1-dioxide
CID 65170799
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 80520060
[(3R)-1,1-dioxo-1,4-thiazinan-3-yl]methanol
CID 91666874
3-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 80518916
3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 80514948

Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 3-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide (CID 115825867) is 3-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 3-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 3-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide is Cn1nc(C(C)(C)C)nc1CC1CS(=O)(=O)CCN1.
What is the InChIKey of 3-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is RIHCRMFGBWDDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-12(2,3)11-14-10(16(4)15-11)7-9-8-19(17,18)6-5-13-9/h9,13H,5-8H2,1-4H3.
What are the key properties of 3-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide?
3-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 286.40 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 115825867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).