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

C10H4F6N4O2S — CID 2798514

IUPAC3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C10H4F6N4O2S/c11-9(12,13)4-1-2-6(5(3-4)20(21)22)23-8-17-7(18-19-8)10(14,15)16/h1-3H,(H,17,18,19)
InChIKeyYRLFRSGIVUNGRJ-UHFFFAOYSA-N
MW358.22 g/mol
LogP3.90
Rot. Bonds3

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

3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 2798514) has the molecular formula C10H4F6N4O2S and a molecular weight of 358.22 g/mol. Its IUPAC name is 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID2798514
Molecular FormulaC10H4F6N4O2S
Molecular Weight358.22 g/mol
Exact Mass358.00
IUPAC Name3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C10H4F6N4O2S/c11-9(12,13)4-1-2-6(5(3-4)20(21)22)23-8-17-7(18-19-8)10(14,15)16/h1-3H,(H,17,18,19)
InChIKeyYRLFRSGIVUNGRJ-UHFFFAOYSA-N
XLogP3.90
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 2798514) is 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole is O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is YRLFRSGIVUNGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F6N4O2S/c11-9(12,13)4-1-2-6(5(3-4)20(21)22)23-8-17-7(18-19-8)10(14,15)16/h1-3H,(H,17,18,19).
What are the key properties of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 358.22 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 2798514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).