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

C18H18N4O2S — CID 97269639

IUPAC(3R)-3-[(2-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@@H](Cc2nc(-c3ccccn3)nn2-c2ccccc2)C1
InChIInChI=1S/C18H18N4O2S/c23-25(24)11-9-14(13-25)12-17-20-18(16-8-4-5-10-19-16)21-22(17)15-6-2-1-3-7-15/h1-8,10,14H,9,11-13H2/t14-/m0/s1
InChIKeyVXPYHAAPFMJVMK-AWEZNQCLSA-N
MW354.44 g/mol
LogP2.31
Rot. Bonds4

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

(3R)-3-[(2-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide (PubChem CID 97269639) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is (3R)-3-[(2-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[(2-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide
PubChem CID97269639
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name(3R)-3-[(2-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@@H](Cc2nc(-c3ccccn3)nn2-c2ccccc2)C1
InChIInChI=1S/C18H18N4O2S/c23-25(24)11-9-14(13-25)12-17-20-18(16-8-4-5-10-19-16)21-22(17)15-6-2-1-3-7-15/h1-8,10,14H,9,11-13H2/t14-/m0/s1
InChIKeyVXPYHAAPFMJVMK-AWEZNQCLSA-N
XLogP2.31
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[[5-(oxan-4-yl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 72866837
(3S)-3-[[5-(2-methoxyethyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 97435553
(3S)-3-[[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 97127430
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
3-[2-(1,1-dioxothiolan-3-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpyridin-2-amine
CID 146042386
2-(1,1-dioxothiolan-3-yl)-1-(3-phenyltriazol-4-yl)ethanone
CID 105131213
4-[(3-cyclopropylimidazo[4,5-b]pyridin-2-yl)methyl]thiane 1,1-dioxide
CID 117161703
3-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,5-a]pyridine-8-carbaldehyde
CID 117145951
3-[(8-methylimidazo[1,5-a]pyridin-3-yl)methyl]thiolane 1,1-dioxide
CID 117146320
3-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,5-a]pyridin-8-amine
CID 117146321
2-[2-[(1,1-dioxothiolan-3-yl)methyl]imidazol-1-yl]acetonitrile
CID 82561656
N-[(1,1-dioxothiolan-3-yl)methyl]-2-pyridin-2-ylethanamine
CID 54914636

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide?
The IUPAC name of (3R)-3-[(2-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide (CID 97269639) is (3R)-3-[(2-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[(2-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-[(2-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide is O=S1(=O)CC[C@@H](Cc2nc(-c3ccccn3)nn2-c2ccccc2)C1.
What is the InChIKey of (3R)-3-[(2-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide?
The InChIKey is VXPYHAAPFMJVMK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18N4O2S/c23-25(24)11-9-14(13-25)12-17-20-18(16-8-4-5-10-19-16)21-22(17)15-6-2-1-3-7-15/h1-8,10,14H,9,11-13H2/t14-/m0/s1.
What are the key properties of (3R)-3-[(2-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide?
(3R)-3-[(2-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide has a molecular weight of 354.44 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 97269639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).