ethane;[1-[2-methyl-5-(trifluoromethyl)phenyl]triazol-4-yl] thiohypoiodite

C12H13F3IN3S — CID 145268105

IUPACethane;[1-[2-methyl-5-(trifluoromethyl)phenyl]triazol-4-yl] thiohypoiodite
SMILESCC.Cc1ccc(C(F)(F)F)cc1-n1cc(SI)nn1
InChIInChI=1S/C10H7F3IN3S.C2H6/c1-6-2-3-7(10(11,12)13)4-8(6)17-5-9(18-14)15-16-17;1-2/h2-5H,1H3;1-2H3
InChIKeyOAABJCJELMLNJM-UHFFFAOYSA-N
MW415.22 g/mol
LogP5.06
Rot. Bonds2

About ethane;[1-[2-methyl-5-(trifluoromethyl)phenyl]triazol-4-yl] thiohypoiodite

ethane;[1-[2-methyl-5-(trifluoromethyl)phenyl]triazol-4-yl] thiohypoiodite (PubChem CID 145268105) has the molecular formula C12H13F3IN3S and a molecular weight of 415.22 g/mol. Its IUPAC name is ethane;[1-[2-methyl-5-(trifluoromethyl)phenyl]triazol-4-yl] thiohypoiodite.

Molecular Properties

Compound Nameethane;[1-[2-methyl-5-(trifluoromethyl)phenyl]triazol-4-yl] thiohypoiodite
PubChem CID145268105
Molecular FormulaC12H13F3IN3S
Molecular Weight415.22 g/mol
Exact Mass414.98
IUPAC Nameethane;[1-[2-methyl-5-(trifluoromethyl)phenyl]triazol-4-yl] thiohypoiodite
SMILESCC.Cc1ccc(C(F)(F)F)cc1-n1cc(SI)nn1
InChIInChI=1S/C10H7F3IN3S.C2H6/c1-6-2-3-7(10(11,12)13)4-8(6)17-5-9(18-14)15-16-17;1-2/h2-5H,1H3;1-2H3
InChIKeyOAABJCJELMLNJM-UHFFFAOYSA-N
XLogP5.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.22
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;[1-[2-methyl-5-(trifluoromethyl)phenyl]triazol-4-yl] thiohypoiodite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;[1-[2-methyl-5-(trifluoromethyl)phenyl]triazol-4-yl] thiohypoiodite?
The IUPAC name of ethane;[1-[2-methyl-5-(trifluoromethyl)phenyl]triazol-4-yl] thiohypoiodite (CID 145268105) is ethane;[1-[2-methyl-5-(trifluoromethyl)phenyl]triazol-4-yl] thiohypoiodite.
What is the SMILES notation for ethane;[1-[2-methyl-5-(trifluoromethyl)phenyl]triazol-4-yl] thiohypoiodite?
The canonical SMILES for ethane;[1-[2-methyl-5-(trifluoromethyl)phenyl]triazol-4-yl] thiohypoiodite is CC.Cc1ccc(C(F)(F)F)cc1-n1cc(SI)nn1.
What is the InChIKey of ethane;[1-[2-methyl-5-(trifluoromethyl)phenyl]triazol-4-yl] thiohypoiodite?
The InChIKey is OAABJCJELMLNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3IN3S.C2H6/c1-6-2-3-7(10(11,12)13)4-8(6)17-5-9(18-14)15-16-17;1-2/h2-5H,1H3;1-2H3.
What are the key properties of ethane;[1-[2-methyl-5-(trifluoromethyl)phenyl]triazol-4-yl] thiohypoiodite?
ethane;[1-[2-methyl-5-(trifluoromethyl)phenyl]triazol-4-yl] thiohypoiodite has a molecular weight of 415.22 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[1-[2-methyl-5-(trifluoromethyl)phenyl]triazol-4-yl] thiohypoiodite is sourced from PubChem (CID 145268105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).