3-[5-(1-tert-butylpyrrol-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

C19H28N4O3S — CID 157016095

IUPAC3-[5-(1-tert-butylpyrrol-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCC(C)(C)n1ccc(-c2nc(C3CCOCC3)nn2C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C19H28N4O3S/c1-19(2,3)22-8-4-15(12-22)18-20-17(14-5-9-26-10-6-14)21-23(18)16-7-11-27(24,25)13-16/h4,8,12,14,16H,5-7,9-11,13H2,1-3H3
InChIKeyLOJFGVNJWRTZRV-UHFFFAOYSA-N
MW392.53 g/mol
LogP2.76
Rot. Bonds3

About 3-[5-(1-tert-butylpyrrol-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

3-[5-(1-tert-butylpyrrol-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (PubChem CID 157016095) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is 3-[5-(1-tert-butylpyrrol-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-(1-tert-butylpyrrol-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
PubChem CID157016095
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC Name3-[5-(1-tert-butylpyrrol-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCC(C)(C)n1ccc(-c2nc(C3CCOCC3)nn2C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C19H28N4O3S/c1-19(2,3)22-8-4-15(12-22)18-20-17(14-5-9-26-10-6-14)21-23(18)16-7-11-27(24,25)13-16/h4,8,12,14,16H,5-7,9-11,13H2,1-3H3
InChIKeyLOJFGVNJWRTZRV-UHFFFAOYSA-N
XLogP2.76
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-(4,6-dimethyl-3-pyridinyl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 146043087
(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
1-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)pyrazol-5-amine
CID 62906041
(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
(3S)-3-[5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97444451
3-[[5-(oxan-4-yl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 72866837
4-[2-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide
CID 72872447
(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
3-(3,5-ditert-butylpyrazol-1-yl)thiolane 1,1-dioxide
CID 43531676
N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753507
1-cyclohexyl-3-(oxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,2,4-triazole
CID 74249526

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-tert-butylpyrrol-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[5-(1-tert-butylpyrrol-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (CID 157016095) is 3-[5-(1-tert-butylpyrrol-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[5-(1-tert-butylpyrrol-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[5-(1-tert-butylpyrrol-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is CC(C)(C)n1ccc(-c2nc(C3CCOCC3)nn2C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-[5-(1-tert-butylpyrrol-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is LOJFGVNJWRTZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-19(2,3)22-8-4-15(12-22)18-20-17(14-5-9-26-10-6-14)21-23(18)16-7-11-27(24,25)13-16/h4,8,12,14,16H,5-7,9-11,13H2,1-3H3.
What are the key properties of 3-[5-(1-tert-butylpyrrol-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
3-[5-(1-tert-butylpyrrol-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 392.53 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-tert-butylpyrrol-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 157016095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).