(3S)-3-[[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide

C13H14FN3O2S — CID 97127430

IUPAC(3S)-3-[[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](Cc2ncnn2-c2cccc(F)c2)C1
InChIInChI=1S/C13H14FN3O2S/c14-11-2-1-3-12(7-11)17-13(15-9-16-17)6-10-4-5-20(18,19)8-10/h1-3,7,9-10H,4-6,8H2/t10-/m1/s1
InChIKeyJSMVHITYABSHJH-SNVBAGLBSA-N
MW295.34 g/mol
LogP1.38
Rot. Bonds3

About (3S)-3-[[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide

(3S)-3-[[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide (PubChem CID 97127430) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is (3S)-3-[[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
PubChem CID97127430
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name(3S)-3-[[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](Cc2ncnn2-c2cccc(F)c2)C1
InChIInChI=1S/C13H14FN3O2S/c14-11-2-1-3-12(7-11)17-13(15-9-16-17)6-10-4-5-20(18,19)8-10/h1-3,7,9-10H,4-6,8H2/t10-/m1/s1
InChIKeyJSMVHITYABSHJH-SNVBAGLBSA-N
XLogP1.38
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 110431982
(3R)-3-[(2-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide
CID 97269639
2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]-N-(3-fluorophenyl)acetamide
CID 25334322
[(3R)-1,1-dioxothiolan-3-yl] 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetate
CID 9310006
(1S)-1-(2,4-difluorophenyl)-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]ethanol
CID 94386657
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
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
N-[(1,1-dioxothiolan-3-yl)methyl]-N-[[1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]prop-2-enamide
CID 166415448
1-(1,1-dioxothiolan-3-yl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
CID 105160379
3-[(4-chloro-2-fluorophenyl)methyl]thiolane 1,1-dioxide
CID 160778148
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 (3S)-3-[[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide (CID 97127430) is (3S)-3-[[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide is O=S1(=O)CC[C@H](Cc2ncnn2-c2cccc(F)c2)C1.
What is the InChIKey of (3S)-3-[[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is JSMVHITYABSHJH-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c14-11-2-1-3-12(7-11)17-13(15-9-16-17)6-10-4-5-20(18,19)8-10/h1-3,7,9-10H,4-6,8H2/t10-/m1/s1.
What are the key properties of (3S)-3-[[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
(3S)-3-[[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 295.34 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 97127430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).