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

C4H3F3IN3 — CID 143593337

IUPAC1-iodo-3-methyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCc1nc(C(F)(F)F)n(I)n1
InChIInChI=1S/C4H3F3IN3/c1-2-9-3(4(5,6)7)11(8)10-2/h1H3
InChIKeyZIVHDHDTHNVOKC-UHFFFAOYSA-N
MW276.99 g/mol
LogP1.80
Rot. Bonds

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

1-iodo-3-methyl-5-(trifluoromethyl)-1,2,4-triazole (PubChem CID 143593337) has the molecular formula C4H3F3IN3 and a molecular weight of 276.99 g/mol. Its IUPAC name is 1-iodo-3-methyl-5-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-iodo-3-methyl-5-(trifluoromethyl)-1,2,4-triazole
PubChem CID143593337
Molecular FormulaC4H3F3IN3
Molecular Weight276.99 g/mol
Exact Mass276.93
IUPAC Name1-iodo-3-methyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCc1nc(C(F)(F)F)n(I)n1
InChIInChI=1S/C4H3F3IN3/c1-2-9-3(4(5,6)7)11(8)10-2/h1H3
InChIKeyZIVHDHDTHNVOKC-UHFFFAOYSA-N
XLogP1.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.99
LogP ≤ 51.80
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

1,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 45791732
2,5-Dimethyl-3-(trifluoromethyl)-2H-1,2,4-triazole
CID 15439063
3,5-Dimethyl-4-(trifluoromethyl)-1,2,4-triazole
CID 20719698
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
CID 59233642
CID 59233642
3,4-Dimethyl-5-(trifluoromethyl)-1,2,4-triazole
CID 59887060
3,5-Dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 68355488
1-Ethyl-5-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 118357674
1-(Difluoromethyl)-3,5-dimethyl-1,2,4-triazole
CID 118613984
4-(Difluoromethyl)-3,5-dimethyl-1,2,4-triazole
CID 118614370

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-methyl-5-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-iodo-3-methyl-5-(trifluoromethyl)-1,2,4-triazole (CID 143593337) is 1-iodo-3-methyl-5-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-iodo-3-methyl-5-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-iodo-3-methyl-5-(trifluoromethyl)-1,2,4-triazole is Cc1nc(C(F)(F)F)n(I)n1.
What is the InChIKey of 1-iodo-3-methyl-5-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is ZIVHDHDTHNVOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3IN3/c1-2-9-3(4(5,6)7)11(8)10-2/h1H3.
What are the key properties of 1-iodo-3-methyl-5-(trifluoromethyl)-1,2,4-triazole?
1-iodo-3-methyl-5-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 276.99 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-methyl-5-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 143593337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).