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

C15H18N4O3S2 — CID 2412498

IUPAC3-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=S
InChIInChI=1S/C15H18N4O3S2/c1-2-6-19-14(16-17-15(19)23)12-4-3-5-13(11-12)24(20,21)18-7-9-22-10-8-18/h2-5,11H,1,6-10H2,(H,17,23)
InChIKeyVXMUUNGKNUTJAC-UHFFFAOYSA-N
MW366.47 g/mol
LogP1.81
Rot. Bonds5

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

3-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 2412498) has the molecular formula C15H18N4O3S2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 3-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID2412498
Molecular FormulaC15H18N4O3S2
Molecular Weight366.47 g/mol
Exact Mass366.08
IUPAC Name3-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=S
InChIInChI=1S/C15H18N4O3S2/c1-2-6-19-14(16-17-15(19)23)12-4-3-5-13(11-12)24(20,21)18-7-9-22-10-8-18/h2-5,11H,1,6-10H2,(H,17,23)
InChIKeyVXMUUNGKNUTJAC-UHFFFAOYSA-N
XLogP1.81
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 2412498) is 3-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=S.
What is the InChIKey of 3-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VXMUUNGKNUTJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S2/c1-2-6-19-14(16-17-15(19)23)12-4-3-5-13(11-12)24(20,21)18-7-9-22-10-8-18/h2-5,11H,1,6-10H2,(H,17,23).
What are the key properties of 3-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 366.47 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2412498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).