4-[1,5-di(propan-2-yl)-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide

C12H22N4O2S — CID 176773605

IUPAC4-[1,5-di(propan-2-yl)-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide
SMILESCC(C)c1nc(N2CCS(=O)(=O)CC2)nn1C(C)C
InChIInChI=1S/C12H22N4O2S/c1-9(2)11-13-12(14-16(11)10(3)4)15-5-7-19(17,18)8-6-15/h9-10H,5-8H2,1-4H3
InChIKeyBUQSZUJNOQWBDV-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.22
Rot. Bonds3

About 4-[1,5-di(propan-2-yl)-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide

4-[1,5-di(propan-2-yl)-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 176773605) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-[1,5-di(propan-2-yl)-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[1,5-di(propan-2-yl)-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID176773605
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC Name4-[1,5-di(propan-2-yl)-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide
SMILESCC(C)c1nc(N2CCS(=O)(=O)CC2)nn1C(C)C
InChIInChI=1S/C12H22N4O2S/c1-9(2)11-13-12(14-16(11)10(3)4)15-5-7-19(17,18)8-6-15/h9-10H,5-8H2,1-4H3
InChIKeyBUQSZUJNOQWBDV-UHFFFAOYSA-N
XLogP1.22
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-1-(2-methylsulfonylethyl)piperidine
CID 53585753
2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-1-(3-methylsulfonylpropyl)piperidine
CID 53611647
3-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 53613481
3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 53623463
(4aS*,7aR*)-1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-4-isobutyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72913758
3,5-Diethyl-1-(3-methylsulfonylpropyl)-1,2,4-triazole
CID 71859150
4-(3-cyclopentyl-1-ethyl-1H-1,2,4-triazol-5-yl)-1-(1,1-dioxidotetrahydro-3-thienyl)piperidine
CID 72841375
3-(5-Propan-2-yl-1,2,4-triazol-1-yl)thiolane 1,1-dioxide
CID 58203821
2,8,8-Trimethyl-5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]thiazine 7,7-dioxide
CID 58259659
3,8,8-Trimethyl-5,6-dihydro-[1,2,4]triazolo[3,4-c][1,4]thiazine 7,7-dioxide
CID 59299801
3-Tert-butyl-5-methyl-4-(2-methylsulfonylethyl)-1,2,4-triazole
CID 129175050
2-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]thiazine 7,7-dioxide
CID 149534729

Frequently Asked Questions

What is the IUPAC name of 4-[1,5-di(propan-2-yl)-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[1,5-di(propan-2-yl)-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide (CID 176773605) is 4-[1,5-di(propan-2-yl)-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[1,5-di(propan-2-yl)-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[1,5-di(propan-2-yl)-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide is CC(C)c1nc(N2CCS(=O)(=O)CC2)nn1C(C)C.
What is the InChIKey of 4-[1,5-di(propan-2-yl)-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is BUQSZUJNOQWBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-9(2)11-13-12(14-16(11)10(3)4)15-5-7-19(17,18)8-6-15/h9-10H,5-8H2,1-4H3.
What are the key properties of 4-[1,5-di(propan-2-yl)-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide?
4-[1,5-di(propan-2-yl)-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 286.40 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,5-di(propan-2-yl)-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 176773605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).