4-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione

C18H18N4O2S2 — CID 2342030

IUPAC4-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1cccc(-c2n[nH]c(=S)n2-c2ccccc2)c1)N1CCCC1
InChIInChI=1S/C18H18N4O2S2/c23-26(24,21-11-4-5-12-21)16-10-6-7-14(13-16)17-19-20-18(25)22(17)15-8-2-1-3-9-15/h1-3,6-10,13H,4-5,11-12H2,(H,20,25)
InChIKeyRCHYITZQQLSNFS-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.38
Rot. Bonds4

About 4-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione

4-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2342030) has the molecular formula C18H18N4O2S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 4-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2342030
Molecular FormulaC18H18N4O2S2
Molecular Weight386.50 g/mol
Exact Mass386.09
IUPAC Name4-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1cccc(-c2n[nH]c(=S)n2-c2ccccc2)c1)N1CCCC1
InChIInChI=1S/C18H18N4O2S2/c23-26(24,21-11-4-5-12-21)16-10-6-7-14(13-16)17-19-20-18(25)22(17)15-8-2-1-3-9-15/h1-3,6-10,13H,4-5,11-12H2,(H,20,25)
InChIKeyRCHYITZQQLSNFS-UHFFFAOYSA-N
XLogP3.38
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.38
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-ethyl-5-[3-(pyrrolidin-1-ylsulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol
CID 2120348
N-[4-(4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]methanesulfonamide
CID 2231273
3-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-N,N-diethylbenzene-1-sulfonamide
CID 2346923
5-[2-methyl-5-(morpholine-4-sulfonyl)phenyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 2363782
4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide
CID 76310835
4-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide
CID 76314453
4-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide
CID 76318042
4-[4-(4-sulfamoylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide
CID 76325374
5-[3-(morpholine-4-sulfonyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol
CID 2346378
4-methyl-N-phenyl-N-[(4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 1124620
1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2803860
N-[(1R)-1-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
CID 139248551

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione (CID 2342030) is 4-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione is O=S(=O)(c1cccc(-c2n[nH]c(=S)n2-c2ccccc2)c1)N1CCCC1.
What is the InChIKey of 4-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RCHYITZQQLSNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S2/c23-26(24,21-11-4-5-12-21)16-10-6-7-14(13-16)17-19-20-18(25)22(17)15-8-2-1-3-9-15/h1-3,6-10,13H,4-5,11-12H2,(H,20,25).
What are the key properties of 4-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
4-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 386.50 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2342030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).