2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]triazole

C14H16N4O2S — CID 121178824

IUPAC2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]triazole
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCC(n2nccn2)C1
InChIInChI=1S/C14H16N4O2S/c19-21(20,11-7-13-4-2-1-3-5-13)17-10-6-14(12-17)18-15-8-9-16-18/h1-5,7-9,11,14H,6,10,12H2/b11-7+
InChIKeyXMHWONWZBNPXAP-YRNVUSSQSA-N
MW304.38 g/mol
LogP1.53
Rot. Bonds4

About 2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]triazole

2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]triazole (PubChem CID 121178824) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]triazole.

Molecular Properties

Compound Name2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]triazole
PubChem CID121178824
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]triazole
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCC(n2nccn2)C1
InChIInChI=1S/C14H16N4O2S/c19-21(20,11-7-13-4-2-1-3-5-13)17-10-6-14(12-17)18-15-8-9-16-18/h1-5,7-9,11,14H,6,10,12H2/b11-7+
InChIKeyXMHWONWZBNPXAP-YRNVUSSQSA-N
XLogP1.53
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-3-phenyl-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 124892263
(E)-3-phenyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 121019054
1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]azepane
CID 86900562
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
2-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]triazole
CID 121178865
1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-4-(triazol-2-ylmethyl)triazole
CID 117055082
3-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]pyrido[2,3-d]pyrimidin-4-one
CID 121021761
2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]oxyquinoline
CID 91815893
2-methyl-6-[(3R)-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]oxypyridine
CID 129447780
4-methyl-2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268964
[4-[(E)-2-phenylethenyl]sulfonylmorpholin-2-yl]methanamine
CID 114398466
4-[1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]triazol-4-yl]benzenesulfonamide
CID 25177318

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]triazole?
The IUPAC name of 2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]triazole (CID 121178824) is 2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]triazole.
What is the SMILES notation for 2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]triazole?
The canonical SMILES for 2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]triazole is O=S(=O)(/C=C/c1ccccc1)N1CCC(n2nccn2)C1.
What is the InChIKey of 2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]triazole?
The InChIKey is XMHWONWZBNPXAP-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H16N4O2S/c19-21(20,11-7-13-4-2-1-3-5-13)17-10-6-14(12-17)18-15-8-9-16-18/h1-5,7-9,11,14H,6,10,12H2/b11-7+.
What are the key properties of 2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]triazole?
2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]triazole has a molecular weight of 304.38 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]triazole is sourced from PubChem (CID 121178824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).