3-(1-naphthalen-2-ylsulfonylpyrrolidin-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione

C22H20N4O2S2 — CID 5296046

IUPAC3-(1-naphthalen-2-ylsulfonylpyrrolidin-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCCC1c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C22H20N4O2S2/c27-30(28,19-13-12-16-7-4-5-8-17(16)15-19)25-14-6-11-20(25)21-23-24-22(29)26(21)18-9-2-1-3-10-18/h1-5,7-10,12-13,15,20H,6,11,14H2,(H,24,29)
InChIKeyDMKWIERUDAALAN-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.61
Rot. Bonds4

About 3-(1-naphthalen-2-ylsulfonylpyrrolidin-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione

3-(1-naphthalen-2-ylsulfonylpyrrolidin-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 5296046) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-(1-naphthalen-2-ylsulfonylpyrrolidin-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1-naphthalen-2-ylsulfonylpyrrolidin-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID5296046
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC Name3-(1-naphthalen-2-ylsulfonylpyrrolidin-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCCC1c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C22H20N4O2S2/c27-30(28,19-13-12-16-7-4-5-8-17(16)15-19)25-14-6-11-20(25)21-23-24-22(29)26(21)18-9-2-1-3-10-18/h1-5,7-10,12-13,15,20H,6,11,14H2,(H,24,29)
InChIKeyDMKWIERUDAALAN-UHFFFAOYSA-N
XLogP4.61
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(2R)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]pyridine
CID 25361203
2-methylsulfonyl-5-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]-1,3,4-oxadiazole
CID 9188003
2-[(2R)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole
CID 93016250
2-methyl-1-naphthalen-2-ylsulfonylpiperidine
CID 3745150
(2S)-N-cyclopropyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 2295117
(2R)-1-naphthalen-2-ylsulfonyl-N-(1,2,4-triazol-4-yl)pyrrolidine-2-carboxamide
CID 8779584
(2S)-1-naphthalen-2-ylsulfonyl-N,N-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 8779523
(2S)-N-benzyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7421735
N-benzhydryl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 42696103
(2R)-1-naphthalen-2-ylsulfonyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 8779363
[(2R,6R)-2,6-dimethylpiperidin-1-yl]-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 8779612
N-ethyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 6460526

Frequently Asked Questions

What is the IUPAC name of 3-(1-naphthalen-2-ylsulfonylpyrrolidin-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1-naphthalen-2-ylsulfonylpyrrolidin-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 5296046) is 3-(1-naphthalen-2-ylsulfonylpyrrolidin-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1-naphthalen-2-ylsulfonylpyrrolidin-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1-naphthalen-2-ylsulfonylpyrrolidin-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is O=S(=O)(c1ccc2ccccc2c1)N1CCCC1c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-(1-naphthalen-2-ylsulfonylpyrrolidin-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DMKWIERUDAALAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c27-30(28,19-13-12-16-7-4-5-8-17(16)15-19)25-14-6-11-20(25)21-23-24-22(29)26(21)18-9-2-1-3-10-18/h1-5,7-10,12-13,15,20H,6,11,14H2,(H,24,29).
What are the key properties of 3-(1-naphthalen-2-ylsulfonylpyrrolidin-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(1-naphthalen-2-ylsulfonylpyrrolidin-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 436.56 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-naphthalen-2-ylsulfonylpyrrolidin-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5296046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).