4-butyl-1-[4-(2-iodoethoxy)butyl]triazole

C12H22IN3O — CID 177149820

IUPAC4-butyl-1-[4-(2-iodoethoxy)butyl]triazole
SMILESCCCCc1cn(CCCCOCCI)nn1
InChIInChI=1S/C12H22IN3O/c1-2-3-6-12-11-16(15-14-12)8-4-5-9-17-10-7-13/h11H,2-10H2,1H3
InChIKeyZBYVYNRGKBTXQO-UHFFFAOYSA-N
MW351.23 g/mol
LogP2.85
Rot. Bonds10

About 4-butyl-1-[4-(2-iodoethoxy)butyl]triazole

4-butyl-1-[4-(2-iodoethoxy)butyl]triazole (PubChem CID 177149820) has the molecular formula C12H22IN3O and a molecular weight of 351.23 g/mol. Its IUPAC name is 4-butyl-1-[4-(2-iodoethoxy)butyl]triazole.

Molecular Properties

Compound Name4-butyl-1-[4-(2-iodoethoxy)butyl]triazole
PubChem CID177149820
Molecular FormulaC12H22IN3O
Molecular Weight351.23 g/mol
Exact Mass351.08
IUPAC Name4-butyl-1-[4-(2-iodoethoxy)butyl]triazole
SMILESCCCCc1cn(CCCCOCCI)nn1
InChIInChI=1S/C12H22IN3O/c1-2-3-6-12-11-16(15-14-12)8-4-5-9-17-10-7-13/h11H,2-10H2,1H3
InChIKeyZBYVYNRGKBTXQO-UHFFFAOYSA-N
XLogP2.85
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-dioctyltriazole
CID 22628762
4-heptyl-1-octyltriazole
CID 146568784
1-(2-methoxyethyl)-4-(4-propoxybutyl)triazole
CID 146355749
1-[2-(2-ethoxyethoxy)ethyl]-4-pentyltriazole
CID 167478835
4-(3-chloropropyl)-1-[3-(2-methoxyethoxy)propyl]triazole
CID 103412253
3-[1-[3-(2-methoxyethoxy)propyl]triazol-4-yl]propan-1-ol
CID 103412240
2-(1-pentyltriazol-4-yl)ethanamine
CID 116641934
4-(1-heptyltriazol-4-yl)butan-1-amine
CID 104539279
4-(1-hexyltriazol-4-yl)butan-1-amine
CID 104539137
1-heptyl-4-(3-methylbutyl)triazole
CID 68683945
4-(1-nonyltriazol-4-yl)butan-1-amine
CID 104539136
1-[4-[1-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-4-carbaldehyde
CID 170719103

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-[4-(2-iodoethoxy)butyl]triazole?
The IUPAC name of 4-butyl-1-[4-(2-iodoethoxy)butyl]triazole (CID 177149820) is 4-butyl-1-[4-(2-iodoethoxy)butyl]triazole.
What is the SMILES notation for 4-butyl-1-[4-(2-iodoethoxy)butyl]triazole?
The canonical SMILES for 4-butyl-1-[4-(2-iodoethoxy)butyl]triazole is CCCCc1cn(CCCCOCCI)nn1.
What is the InChIKey of 4-butyl-1-[4-(2-iodoethoxy)butyl]triazole?
The InChIKey is ZBYVYNRGKBTXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22IN3O/c1-2-3-6-12-11-16(15-14-12)8-4-5-9-17-10-7-13/h11H,2-10H2,1H3.
What are the key properties of 4-butyl-1-[4-(2-iodoethoxy)butyl]triazole?
4-butyl-1-[4-(2-iodoethoxy)butyl]triazole has a molecular weight of 351.23 g/mol, XLogP of 2.85, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-[4-(2-iodoethoxy)butyl]triazole is sourced from PubChem (CID 177149820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).