3-(2,5-dimethoxy-4-nitrophenyl)sulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione

C17H13F3N4O4S2 — CID 134109213

IUPAC3-(2,5-dimethoxy-4-nitrophenyl)sulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc([N+](=O)[O-])c(OC)cc1Sc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N4O4S2/c1-27-12-8-14(13(28-2)7-11(12)24(25)26)30-16-22-21-15(29)23(16)10-5-3-4-9(6-10)17(18,19)20/h3-8H,1-2H3,(H,21,29)
InChIKeyAVZSTUMNRAKGIW-UHFFFAOYSA-N
MW458.44 g/mol
LogP5.03
Rot. Bonds6

About 3-(2,5-dimethoxy-4-nitrophenyl)sulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione

3-(2,5-dimethoxy-4-nitrophenyl)sulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 134109213) has the molecular formula C17H13F3N4O4S2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 3-(2,5-dimethoxy-4-nitrophenyl)sulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,5-dimethoxy-4-nitrophenyl)sulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID134109213
Molecular FormulaC17H13F3N4O4S2
Molecular Weight458.44 g/mol
Exact Mass458.03
IUPAC Name3-(2,5-dimethoxy-4-nitrophenyl)sulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc([N+](=O)[O-])c(OC)cc1Sc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N4O4S2/c1-27-12-8-14(13(28-2)7-11(12)24(25)26)30-16-22-21-15(29)23(16)10-5-3-4-9(6-10)17(18,19)20/h3-8H,1-2H3,(H,21,29)
InChIKeyAVZSTUMNRAKGIW-UHFFFAOYSA-N
XLogP5.03
TPSA95.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxy-4-nitrophenyl)sulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,5-dimethoxy-4-nitrophenyl)sulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (CID 134109213) is 3-(2,5-dimethoxy-4-nitrophenyl)sulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,5-dimethoxy-4-nitrophenyl)sulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,5-dimethoxy-4-nitrophenyl)sulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is COc1cc([N+](=O)[O-])c(OC)cc1Sc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(2,5-dimethoxy-4-nitrophenyl)sulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is AVZSTUMNRAKGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O4S2/c1-27-12-8-14(13(28-2)7-11(12)24(25)26)30-16-22-21-15(29)23(16)10-5-3-4-9(6-10)17(18,19)20/h3-8H,1-2H3,(H,21,29).
What are the key properties of 3-(2,5-dimethoxy-4-nitrophenyl)sulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
3-(2,5-dimethoxy-4-nitrophenyl)sulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 458.44 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxy-4-nitrophenyl)sulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 134109213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).