4-butan-2-yl-1-iodotriazole

C6H10IN3 — CID 135182329

IUPAC4-butan-2-yl-1-iodotriazole
SMILESCCC(C)c1cn(I)nn1
InChIInChI=1S/C6H10IN3/c1-3-5(2)6-4-10(7)9-8-6/h4-5H,3H2,1-2H3
InChIKeyUKISVMDSNBPIOJ-UHFFFAOYSA-N
MW251.07 g/mol
LogP1.99
Rot. Bonds2

About 4-butan-2-yl-1-iodotriazole

4-butan-2-yl-1-iodotriazole (PubChem CID 135182329) has the molecular formula C6H10IN3 and a molecular weight of 251.07 g/mol. Its IUPAC name is 4-butan-2-yl-1-iodotriazole.

Molecular Properties

Compound Name4-butan-2-yl-1-iodotriazole
PubChem CID135182329
Molecular FormulaC6H10IN3
Molecular Weight251.07 g/mol
Exact Mass250.99
IUPAC Name4-butan-2-yl-1-iodotriazole
SMILESCCC(C)c1cn(I)nn1
InChIInChI=1S/C6H10IN3/c1-3-5(2)6-4-10(7)9-8-6/h4-5H,3H2,1-2H3
InChIKeyUKISVMDSNBPIOJ-UHFFFAOYSA-N
XLogP1.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.07
LogP ≤ 51.99
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 4-butan-2-yl-1-iodotriazole?
The IUPAC name of 4-butan-2-yl-1-iodotriazole (CID 135182329) is 4-butan-2-yl-1-iodotriazole.
What is the SMILES notation for 4-butan-2-yl-1-iodotriazole?
The canonical SMILES for 4-butan-2-yl-1-iodotriazole is CCC(C)c1cn(I)nn1.
What is the InChIKey of 4-butan-2-yl-1-iodotriazole?
The InChIKey is UKISVMDSNBPIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10IN3/c1-3-5(2)6-4-10(7)9-8-6/h4-5H,3H2,1-2H3.
What are the key properties of 4-butan-2-yl-1-iodotriazole?
4-butan-2-yl-1-iodotriazole has a molecular weight of 251.07 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-1-iodotriazole is sourced from PubChem (CID 135182329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).