3-[5-(4,6-dimethyl-3-pyridinyl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

C18H24N4O3S — CID 146043087

IUPAC3-[5-(4,6-dimethyl-3-pyridinyl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCc1cc(C)c(-c2nc(C3CCOCC3)nn2C2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C18H24N4O3S/c1-12-9-13(2)19-10-16(12)18-20-17(14-3-6-25-7-4-14)21-22(18)15-5-8-26(23,24)11-15/h9-10,14-15H,3-8,11H2,1-2H3
InChIKeyILBZQIOTNGAWBF-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.21
Rot. Bonds3

About 3-[5-(4,6-dimethyl-3-pyridinyl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

3-[5-(4,6-dimethyl-3-pyridinyl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (PubChem CID 146043087) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 3-[5-(4,6-dimethyl-3-pyridinyl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-(4,6-dimethyl-3-pyridinyl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
PubChem CID146043087
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name3-[5-(4,6-dimethyl-3-pyridinyl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCc1cc(C)c(-c2nc(C3CCOCC3)nn2C2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C18H24N4O3S/c1-12-9-13(2)19-10-16(12)18-20-17(14-3-6-25-7-4-14)21-22(18)15-5-8-26(23,24)11-15/h9-10,14-15H,3-8,11H2,1-2H3
InChIKeyILBZQIOTNGAWBF-UHFFFAOYSA-N
XLogP2.21
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[5-(4,6-dimethyl-3-pyridinyl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide with MolForge

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Related Compounds

3-[5-(1-tert-butylpyrrol-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 157016095
1-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)pyrazol-5-amine
CID 62906041
(3R)-3-[3-cyclopropyl-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97456639
(3S)-3-[3-cyclopropyl-5-(7-fluoro-3-methyl-1H-indol-2-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 136902760
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 94547847
1-cyclohexyl-3-(oxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,2,4-triazole
CID 74249526
3-(2,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-amine
CID 93296243
(3S)-3-[3-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97127725
3-[3-cyclopentyl-5-[2-(2-ethylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 72902830
5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-3-amine
CID 43159036
N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]formamide
CID 99977007
sodium 3-(5-ethynyl-3-methylpyrazolo[5,4-b]pyridin-1-yl)thiolane 1,1-dioxide
CID 170901615

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4,6-dimethyl-3-pyridinyl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[5-(4,6-dimethyl-3-pyridinyl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (CID 146043087) is 3-[5-(4,6-dimethyl-3-pyridinyl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[5-(4,6-dimethyl-3-pyridinyl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[5-(4,6-dimethyl-3-pyridinyl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is Cc1cc(C)c(-c2nc(C3CCOCC3)nn2C2CCS(=O)(=O)C2)cn1.
What is the InChIKey of 3-[5-(4,6-dimethyl-3-pyridinyl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is ILBZQIOTNGAWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-12-9-13(2)19-10-16(12)18-20-17(14-3-6-25-7-4-14)21-22(18)15-5-8-26(23,24)11-15/h9-10,14-15H,3-8,11H2,1-2H3.
What are the key properties of 3-[5-(4,6-dimethyl-3-pyridinyl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
3-[5-(4,6-dimethyl-3-pyridinyl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 376.48 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4,6-dimethyl-3-pyridinyl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 146043087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).