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

C6H10IN3O — CID 155409195

IUPAC5-iodo-3-(2-methylpropoxy)-1H-1,2,4-triazole
SMILESCC(C)COc1n[nH]c(I)n1
InChIInChI=1S/C6H10IN3O/c1-4(2)3-11-6-8-5(7)9-10-6/h4H,3H2,1-2H3,(H,8,9,10)
InChIKeyNSLFOURGBDDESL-UHFFFAOYSA-N
MW267.07 g/mol
LogP1.44
Rot. Bonds3

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

5-iodo-3-(2-methylpropoxy)-1H-1,2,4-triazole (PubChem CID 155409195) has the molecular formula C6H10IN3O and a molecular weight of 267.07 g/mol. Its IUPAC name is 5-iodo-3-(2-methylpropoxy)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-iodo-3-(2-methylpropoxy)-1H-1,2,4-triazole
PubChem CID155409195
Molecular FormulaC6H10IN3O
Molecular Weight267.07 g/mol
Exact Mass266.99
IUPAC Name5-iodo-3-(2-methylpropoxy)-1H-1,2,4-triazole
SMILESCC(C)COc1n[nH]c(I)n1
InChIInChI=1S/C6H10IN3O/c1-4(2)3-11-6-8-5(7)9-10-6/h4H,3H2,1-2H3,(H,8,9,10)
InChIKeyNSLFOURGBDDESL-UHFFFAOYSA-N
XLogP1.44
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.07
LogP ≤ 51.44
H-Bond Donors ≤ 51
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-3-(2-methylpropoxy)-1H-1,2,4-triazole?
The IUPAC name of 5-iodo-3-(2-methylpropoxy)-1H-1,2,4-triazole (CID 155409195) is 5-iodo-3-(2-methylpropoxy)-1H-1,2,4-triazole.
What is the SMILES notation for 5-iodo-3-(2-methylpropoxy)-1H-1,2,4-triazole?
The canonical SMILES for 5-iodo-3-(2-methylpropoxy)-1H-1,2,4-triazole is CC(C)COc1n[nH]c(I)n1.
What is the InChIKey of 5-iodo-3-(2-methylpropoxy)-1H-1,2,4-triazole?
The InChIKey is NSLFOURGBDDESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10IN3O/c1-4(2)3-11-6-8-5(7)9-10-6/h4H,3H2,1-2H3,(H,8,9,10).
What are the key properties of 5-iodo-3-(2-methylpropoxy)-1H-1,2,4-triazole?
5-iodo-3-(2-methylpropoxy)-1H-1,2,4-triazole has a molecular weight of 267.07 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-(2-methylpropoxy)-1H-1,2,4-triazole is sourced from PubChem (CID 155409195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).