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

C4F6IN3 — CID 149004629

IUPAC1-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole
SMILESFC(F)(F)c1nc(C(F)(F)F)n(I)n1
InChIInChI=1S/C4F6IN3/c5-3(6,7)1-12-2(4(8,9)10)14(11)13-1
InChIKeyQAIFTADLSZDKEI-UHFFFAOYSA-N
MW330.96 g/mol
LogP2.51
Rot. Bonds

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

1-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole (PubChem CID 149004629) has the molecular formula C4F6IN3 and a molecular weight of 330.96 g/mol. Its IUPAC name is 1-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole
PubChem CID149004629
Molecular FormulaC4F6IN3
Molecular Weight330.96 g/mol
Exact Mass330.90
IUPAC Name1-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole
SMILESFC(F)(F)c1nc(C(F)(F)F)n(I)n1
InChIInChI=1S/C4F6IN3/c5-3(6,7)1-12-2(4(8,9)10)14(11)13-1
InChIKeyQAIFTADLSZDKEI-UHFFFAOYSA-N
XLogP2.51
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.96
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-Bis(trifluoromethyl)-4H-1,2,4-triazol-4-amine
CID 14296378
4-Methyl-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 21811613
3,5-bis(trifluoromethyl)-1H-1,2,4-triazole
CID 14688516
3,5-Bis(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene
CID 20746470
3-Isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene
CID 20746471
3-Methyl-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene
CID 51397714
1-Methyl-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 57552004
3-Fluoro-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene
CID 58361887
1-Iodo-3-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 143593337
1-Iodo-5-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 144505237
4-Iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 146604419
4-Chloro-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 146620554

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole (CID 149004629) is 1-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole is FC(F)(F)c1nc(C(F)(F)F)n(I)n1.
What is the InChIKey of 1-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole?
The InChIKey is QAIFTADLSZDKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4F6IN3/c5-3(6,7)1-12-2(4(8,9)10)14(11)13-1.
What are the key properties of 1-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole?
1-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole has a molecular weight of 330.96 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 149004629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).