3-propan-2-yl-5-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-1H-1,2,4-triazole

C13H18N4O2S2 — CID 91653844

IUPAC3-propan-2-yl-5-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCC(C)c1n[nH]c([C@@H]2CCCN2S(=O)(=O)c2cccs2)n1
InChIInChI=1S/C13H18N4O2S2/c1-9(2)12-14-13(16-15-12)10-5-3-7-17(10)21(18,19)11-6-4-8-20-11/h4,6,8-10H,3,5,7H2,1-2H3,(H,14,15,16)/t10-/m0/s1
InChIKeyFVXRABRBTUHYOJ-JTQLQIEISA-N
MW326.45 g/mol
LogP2.52
Rot. Bonds4

About 3-propan-2-yl-5-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-1H-1,2,4-triazole

3-propan-2-yl-5-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-1H-1,2,4-triazole (PubChem CID 91653844) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 3-propan-2-yl-5-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-propan-2-yl-5-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-1H-1,2,4-triazole
PubChem CID91653844
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Name3-propan-2-yl-5-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCC(C)c1n[nH]c([C@@H]2CCCN2S(=O)(=O)c2cccs2)n1
InChIInChI=1S/C13H18N4O2S2/c1-9(2)12-14-13(16-15-12)10-5-3-7-17(10)21(18,19)11-6-4-8-20-11/h4,6,8-10H,3,5,7H2,1-2H3,(H,14,15,16)/t10-/m0/s1
InChIKeyFVXRABRBTUHYOJ-JTQLQIEISA-N
XLogP2.52
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethyl-4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole
CID 87052089
2-propan-2-yl-1-thiophen-2-ylsulfonylpyrrolidine
CID 110728294
N,2-dimethyl-6-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)pyrimidin-4-amine
CID 110113666
N,2-dimethyl-6-[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]pyrimidin-4-amine
CID 124960237
(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanol
CID 61408705
4-chloro-3-fluoro-2-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)pyridine
CID 166308965
(2R)-N-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 42110611
N-(2-methyl-6-propan-2-ylphenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341696
3-(4-methyl-1H-pyrazol-5-yl)-4-thiophen-2-ylsulfonylmorpholine
CID 110132456
2-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)cyclopentan-1-ol
CID 79543711
2-(2-chloropropyl)-1-thiophen-2-ylsulfonylazepane
CID 112748624
(2R)-N-pyridin-2-yl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 94799494

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 3-propan-2-yl-5-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-1H-1,2,4-triazole (CID 91653844) is 3-propan-2-yl-5-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-propan-2-yl-5-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 3-propan-2-yl-5-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-1H-1,2,4-triazole is CC(C)c1n[nH]c([C@@H]2CCCN2S(=O)(=O)c2cccs2)n1.
What is the InChIKey of 3-propan-2-yl-5-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-1H-1,2,4-triazole?
The InChIKey is FVXRABRBTUHYOJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-9(2)12-14-13(16-15-12)10-5-3-7-17(10)21(18,19)11-6-4-8-20-11/h4,6,8-10H,3,5,7H2,1-2H3,(H,14,15,16)/t10-/m0/s1.
What are the key properties of 3-propan-2-yl-5-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-1H-1,2,4-triazole?
3-propan-2-yl-5-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-1H-1,2,4-triazole has a molecular weight of 326.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 91653844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).