3-iodo-5-(trifluoromethyl)-1H-1,2,4-triazole

C3HF3IN3 — CID 70307784

IUPAC3-iodo-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)(F)c1nc(I)n[nH]1
InChIInChI=1S/C3HF3IN3/c4-3(5,6)1-8-2(7)10-9-1/h(H,8,9,10)
InChIKeyHZFFDSWSDQARSG-UHFFFAOYSA-N
MW262.96 g/mol
LogP1.43
Rot. Bonds

About 3-iodo-5-(trifluoromethyl)-1H-1,2,4-triazole

3-iodo-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 70307784) has the molecular formula C3HF3IN3 and a molecular weight of 262.96 g/mol. Its IUPAC name is 3-iodo-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-iodo-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID70307784
Molecular FormulaC3HF3IN3
Molecular Weight262.96 g/mol
Exact Mass262.92
IUPAC Name3-iodo-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)(F)c1nc(I)n[nH]1
InChIInChI=1S/C3HF3IN3/c4-3(5,6)1-8-2(7)10-9-1/h(H,8,9,10)
InChIKeyHZFFDSWSDQARSG-UHFFFAOYSA-N
XLogP1.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.96
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-iodo-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 70307784) is 3-iodo-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-iodo-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-iodo-5-(trifluoromethyl)-1H-1,2,4-triazole is FC(F)(F)c1nc(I)n[nH]1.
What is the InChIKey of 3-iodo-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is HZFFDSWSDQARSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HF3IN3/c4-3(5,6)1-8-2(7)10-9-1/h(H,8,9,10).
What are the key properties of 3-iodo-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-iodo-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 262.96 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 70307784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).