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

C17H22N4O3S — CID 72866837

IUPAC3-[[5-(oxan-4-yl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2nc(C3CCOCC3)nn2-c2ccncc2)C1
InChIInChI=1S/C17H22N4O3S/c22-25(23)10-5-13(12-25)11-16-19-17(14-3-8-24-9-4-14)20-21(16)15-1-6-18-7-2-15/h1-2,6-7,13-14H,3-5,8-12H2
InChIKeyRCZYDWYUUBIDSD-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.53
Rot. Bonds4

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

3-[[5-(oxan-4-yl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide (PubChem CID 72866837) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 3-[[5-(oxan-4-yl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[[5-(oxan-4-yl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
PubChem CID72866837
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name3-[[5-(oxan-4-yl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2nc(C3CCOCC3)nn2-c2ccncc2)C1
InChIInChI=1S/C17H22N4O3S/c22-25(23)10-5-13(12-25)11-16-19-17(14-3-8-24-9-4-14)20-21(16)15-1-6-18-7-2-15/h1-2,6-7,13-14H,3-5,8-12H2
InChIKeyRCZYDWYUUBIDSD-UHFFFAOYSA-N
XLogP1.53
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[5-(oxan-4-yl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide with MolForge

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Related Compounds

(3R)-3-[(2-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide
CID 97269639
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 46991773
(3S)-3-[[5-(2-methoxyethyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 97435553
3-[[2-(4-fluoro-2-methoxyphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine
CID 167901690
3-[5-(1-tert-butylpyrrol-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 157016095
(3S)-3-[[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 97127430
3-[5-(4,6-dimethyl-3-pyridinyl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 146043087
N-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide
CID 110418925
2-[2-[(1,1-dioxothiolan-3-yl)methyl]imidazol-1-yl]acetonitrile
CID 82561656
(2S)-2-amino-4-[2-(3-methylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butanoic acid
CID 74231750
2-[2-[(1,1-dioxothiolan-3-yl)methyl]imidazol-1-yl]acetamide
CID 82559310
3-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,5-a]pyridine-8-carbaldehyde
CID 117145951

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(oxan-4-yl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[[5-(oxan-4-yl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide (CID 72866837) is 3-[[5-(oxan-4-yl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[[5-(oxan-4-yl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[[5-(oxan-4-yl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide is O=S1(=O)CCC(Cc2nc(C3CCOCC3)nn2-c2ccncc2)C1.
What is the InChIKey of 3-[[5-(oxan-4-yl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is RCZYDWYUUBIDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c22-25(23)10-5-13(12-25)11-16-19-17(14-3-8-24-9-4-14)20-21(16)15-1-6-18-7-2-15/h1-2,6-7,13-14H,3-5,8-12H2.
What are the key properties of 3-[[5-(oxan-4-yl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
3-[[5-(oxan-4-yl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 362.46 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(oxan-4-yl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 72866837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).