4-cyclopentyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione

C17H22N4O3S2 — CID 2363246

IUPAC4-cyclopentyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1cccc(-c2n[nH]c(=S)n2C2CCCC2)c1)N1CCOCC1
InChIInChI=1S/C17H22N4O3S2/c22-26(23,20-8-10-24-11-9-20)15-7-3-4-13(12-15)16-18-19-17(25)21(16)14-5-1-2-6-14/h3-4,7,12,14H,1-2,5-6,8-11H2,(H,19,25)
InChIKeyXMVYTFGXHSZIBP-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.74
Rot. Bonds4

About 4-cyclopentyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione

4-cyclopentyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2363246) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-cyclopentyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopentyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2363246
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name4-cyclopentyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1cccc(-c2n[nH]c(=S)n2C2CCCC2)c1)N1CCOCC1
InChIInChI=1S/C17H22N4O3S2/c22-26(23,20-8-10-24-11-9-20)15-7-3-4-13(12-15)16-18-19-17(25)21(16)14-5-1-2-6-14/h3-4,7,12,14H,1-2,5-6,8-11H2,(H,19,25)
InChIKeyXMVYTFGXHSZIBP-UHFFFAOYSA-N
XLogP2.74
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopentyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione (CID 2363246) is 4-cyclopentyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopentyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopentyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione is O=S(=O)(c1cccc(-c2n[nH]c(=S)n2C2CCCC2)c1)N1CCOCC1.
What is the InChIKey of 4-cyclopentyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XMVYTFGXHSZIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c22-26(23,20-8-10-24-11-9-20)15-7-3-4-13(12-15)16-18-19-17(25)21(16)14-5-1-2-6-14/h3-4,7,12,14H,1-2,5-6,8-11H2,(H,19,25).
What are the key properties of 4-cyclopentyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
4-cyclopentyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 394.52 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2363246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).