3-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione

C19H17F3N4O4S2 — CID 2356947

IUPAC3-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1cccc(-c2n[nH]c(=S)n2-c2ccc(OC(F)(F)F)cc2)c1)N1CCOCC1
InChIInChI=1S/C19H17F3N4O4S2/c20-19(21,22)30-15-6-4-14(5-7-15)26-17(23-24-18(26)31)13-2-1-3-16(12-13)32(27,28)25-8-10-29-11-9-25/h1-7,12H,8-11H2,(H,24,31)
InChIKeyNXAPEHOWQKUBLO-UHFFFAOYSA-N
MW486.50 g/mol
LogP3.52
Rot. Bonds5

About 3-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione

3-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2356947) has the molecular formula C19H17F3N4O4S2 and a molecular weight of 486.50 g/mol. Its IUPAC name is 3-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID2356947
Molecular FormulaC19H17F3N4O4S2
Molecular Weight486.50 g/mol
Exact Mass486.06
IUPAC Name3-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1cccc(-c2n[nH]c(=S)n2-c2ccc(OC(F)(F)F)cc2)c1)N1CCOCC1
InChIInChI=1S/C19H17F3N4O4S2/c20-19(21,22)30-15-6-4-14(5-7-15)26-17(23-24-18(26)31)13-2-1-3-16(12-13)32(27,28)25-8-10-29-11-9-25/h1-7,12H,8-11H2,(H,24,31)
InChIKeyNXAPEHOWQKUBLO-UHFFFAOYSA-N
XLogP3.52
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione (CID 2356947) is 3-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione is O=S(=O)(c1cccc(-c2n[nH]c(=S)n2-c2ccc(OC(F)(F)F)cc2)c1)N1CCOCC1.
What is the InChIKey of 3-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is NXAPEHOWQKUBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4S2/c20-19(21,22)30-15-6-4-14(5-7-15)26-17(23-24-18(26)31)13-2-1-3-16(12-13)32(27,28)25-8-10-29-11-9-25/h1-7,12H,8-11H2,(H,24,31).
What are the key properties of 3-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
3-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 486.50 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2356947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).