methyl 3-(5-iodo-4-methyltriazol-1-yl)-2-methylbutanoate

C9H14IN3O2 — CID 121340086

IUPACmethyl 3-(5-iodo-4-methyltriazol-1-yl)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)n1nnc(C)c1I
InChIInChI=1S/C9H14IN3O2/c1-5(9(14)15-4)7(3)13-8(10)6(2)11-12-13/h5,7H,1-4H3
InChIKeyZEFRALHCCGZENY-UHFFFAOYSA-N
MW323.13 g/mol
LogP1.56
Rot. Bonds3

About methyl 3-(5-iodo-4-methyltriazol-1-yl)-2-methylbutanoate

methyl 3-(5-iodo-4-methyltriazol-1-yl)-2-methylbutanoate (PubChem CID 121340086) has the molecular formula C9H14IN3O2 and a molecular weight of 323.13 g/mol. Its IUPAC name is methyl 3-(5-iodo-4-methyltriazol-1-yl)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-(5-iodo-4-methyltriazol-1-yl)-2-methylbutanoate
PubChem CID121340086
Molecular FormulaC9H14IN3O2
Molecular Weight323.13 g/mol
Exact Mass323.01
IUPAC Namemethyl 3-(5-iodo-4-methyltriazol-1-yl)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)n1nnc(C)c1I
InChIInChI=1S/C9H14IN3O2/c1-5(9(14)15-4)7(3)13-8(10)6(2)11-12-13/h5,7H,1-4H3
InChIKeyZEFRALHCCGZENY-UHFFFAOYSA-N
XLogP1.56
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-iodo-4-methyltriazol-1-yl)-2-methylbutanoate?
The IUPAC name of methyl 3-(5-iodo-4-methyltriazol-1-yl)-2-methylbutanoate (CID 121340086) is methyl 3-(5-iodo-4-methyltriazol-1-yl)-2-methylbutanoate.
What is the SMILES notation for methyl 3-(5-iodo-4-methyltriazol-1-yl)-2-methylbutanoate?
The canonical SMILES for methyl 3-(5-iodo-4-methyltriazol-1-yl)-2-methylbutanoate is COC(=O)C(C)C(C)n1nnc(C)c1I.
What is the InChIKey of methyl 3-(5-iodo-4-methyltriazol-1-yl)-2-methylbutanoate?
The InChIKey is ZEFRALHCCGZENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O2/c1-5(9(14)15-4)7(3)13-8(10)6(2)11-12-13/h5,7H,1-4H3.
What are the key properties of methyl 3-(5-iodo-4-methyltriazol-1-yl)-2-methylbutanoate?
methyl 3-(5-iodo-4-methyltriazol-1-yl)-2-methylbutanoate has a molecular weight of 323.13 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-iodo-4-methyltriazol-1-yl)-2-methylbutanoate is sourced from PubChem (CID 121340086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).