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

C16H11F3N4O2S2 — CID 2807226

IUPAC3-[(2-nitrophenyl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccccc1SCc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11F3N4O2S2/c17-16(18,19)10-4-3-5-11(8-10)22-14(20-21-15(22)26)9-27-13-7-2-1-6-12(13)23(24)25/h1-8H,9H2,(H,21,26)
InChIKeyWOIAVOUVKRGLSF-UHFFFAOYSA-N
MW412.42 g/mol
LogP5.15
Rot. Bonds5

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

3-[(2-nitrophenyl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2807226) has the molecular formula C16H11F3N4O2S2 and a molecular weight of 412.42 g/mol. Its IUPAC name is 3-[(2-nitrophenyl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-nitrophenyl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID2807226
Molecular FormulaC16H11F3N4O2S2
Molecular Weight412.42 g/mol
Exact Mass412.03
IUPAC Name3-[(2-nitrophenyl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccccc1SCc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11F3N4O2S2/c17-16(18,19)10-4-3-5-11(8-10)22-14(20-21-15(22)26)9-27-13-7-2-1-6-12(13)23(24)25/h1-8H,9H2,(H,21,26)
InChIKeyWOIAVOUVKRGLSF-UHFFFAOYSA-N
XLogP5.15
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.42
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitrophenyl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-nitrophenyl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (CID 2807226) is 3-[(2-nitrophenyl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-nitrophenyl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-nitrophenyl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccccc1SCc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[(2-nitrophenyl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is WOIAVOUVKRGLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O2S2/c17-16(18,19)10-4-3-5-11(8-10)22-14(20-21-15(22)26)9-27-13-7-2-1-6-12(13)23(24)25/h1-8H,9H2,(H,21,26).
What are the key properties of 3-[(2-nitrophenyl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
3-[(2-nitrophenyl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 412.42 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-nitrophenyl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2807226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).