4-iodo-1-propan-2-yltriazole

C5H8IN3 — CID 126684262

IUPAC4-iodo-1-propan-2-yltriazole
SMILESCC(C)n1cc(I)nn1
InChIInChI=1S/C5H8IN3/c1-4(2)9-3-5(6)7-8-9/h3-4H,1-2H3
InChIKeyCLTHJWSYBBIHQZ-UHFFFAOYSA-N
MW237.04 g/mol
LogP1.46
Rot. Bonds1

About 4-iodo-1-propan-2-yltriazole

4-iodo-1-propan-2-yltriazole (PubChem CID 126684262) has the molecular formula C5H8IN3 and a molecular weight of 237.04 g/mol. Its IUPAC name is 4-iodo-1-propan-2-yltriazole.

Molecular Properties

Compound Name4-iodo-1-propan-2-yltriazole
PubChem CID126684262
Molecular FormulaC5H8IN3
Molecular Weight237.04 g/mol
Exact Mass236.98
IUPAC Name4-iodo-1-propan-2-yltriazole
SMILESCC(C)n1cc(I)nn1
InChIInChI=1S/C5H8IN3/c1-4(2)9-3-5(6)7-8-9/h3-4H,1-2H3
InChIKeyCLTHJWSYBBIHQZ-UHFFFAOYSA-N
XLogP1.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.04
LogP ≤ 51.46
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-iodo-1-propan-2-yltriazole?
The IUPAC name of 4-iodo-1-propan-2-yltriazole (CID 126684262) is 4-iodo-1-propan-2-yltriazole.
What is the SMILES notation for 4-iodo-1-propan-2-yltriazole?
The canonical SMILES for 4-iodo-1-propan-2-yltriazole is CC(C)n1cc(I)nn1.
What is the InChIKey of 4-iodo-1-propan-2-yltriazole?
The InChIKey is CLTHJWSYBBIHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8IN3/c1-4(2)9-3-5(6)7-8-9/h3-4H,1-2H3.
What are the key properties of 4-iodo-1-propan-2-yltriazole?
4-iodo-1-propan-2-yltriazole has a molecular weight of 237.04 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-propan-2-yltriazole is sourced from PubChem (CID 126684262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).