5-iodo-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole

C16H11F3IN3 — CID 53465727

IUPAC5-iodo-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole
SMILESFC(F)(F)c1cccc(Cn2nnc(-c3ccccc3)c2I)c1
InChIInChI=1S/C16H11F3IN3/c17-16(18,19)13-8-4-5-11(9-13)10-23-15(20)14(21-22-23)12-6-2-1-3-7-12/h1-9H,10H2
InChIKeyDMLTZPKLKUEHEK-UHFFFAOYSA-N
MW429.18 g/mol
LogP4.62
Rot. Bonds3

About 5-iodo-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole

5-iodo-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole (PubChem CID 53465727) has the molecular formula C16H11F3IN3 and a molecular weight of 429.18 g/mol. Its IUPAC name is 5-iodo-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole.

Molecular Properties

Compound Name5-iodo-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole
PubChem CID53465727
Molecular FormulaC16H11F3IN3
Molecular Weight429.18 g/mol
Exact Mass428.99
IUPAC Name5-iodo-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole
SMILESFC(F)(F)c1cccc(Cn2nnc(-c3ccccc3)c2I)c1
InChIInChI=1S/C16H11F3IN3/c17-16(18,19)13-8-4-5-11(9-13)10-23-15(20)14(21-22-23)12-6-2-1-3-7-12/h1-9H,10H2
InChIKeyDMLTZPKLKUEHEK-UHFFFAOYSA-N
XLogP4.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.18
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole?
The IUPAC name of 5-iodo-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole (CID 53465727) is 5-iodo-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole.
What is the SMILES notation for 5-iodo-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole?
The canonical SMILES for 5-iodo-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole is FC(F)(F)c1cccc(Cn2nnc(-c3ccccc3)c2I)c1.
What is the InChIKey of 5-iodo-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole?
The InChIKey is DMLTZPKLKUEHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3IN3/c17-16(18,19)13-8-4-5-11(9-13)10-23-15(20)14(21-22-23)12-6-2-1-3-7-12/h1-9H,10H2.
What are the key properties of 5-iodo-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole?
5-iodo-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole has a molecular weight of 429.18 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole is sourced from PubChem (CID 53465727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).