1-(5-iodo-1-methyltriazol-4-yl)-2-methylpropan-1-one

C7H10IN3O — CID 59826969

IUPAC1-(5-iodo-1-methyltriazol-4-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1nnn(C)c1I
InChIInChI=1S/C7H10IN3O/c1-4(2)6(12)5-7(8)11(3)10-9-5/h4H,1-3H3
InChIKeyMRMNONPLXYHREI-UHFFFAOYSA-N
MW279.08 g/mol
LogP1.26
Rot. Bonds2

About 1-(5-iodo-1-methyltriazol-4-yl)-2-methylpropan-1-one

1-(5-iodo-1-methyltriazol-4-yl)-2-methylpropan-1-one (PubChem CID 59826969) has the molecular formula C7H10IN3O and a molecular weight of 279.08 g/mol. Its IUPAC name is 1-(5-iodo-1-methyltriazol-4-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(5-iodo-1-methyltriazol-4-yl)-2-methylpropan-1-one
PubChem CID59826969
Molecular FormulaC7H10IN3O
Molecular Weight279.08 g/mol
Exact Mass278.99
IUPAC Name1-(5-iodo-1-methyltriazol-4-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1nnn(C)c1I
InChIInChI=1S/C7H10IN3O/c1-4(2)6(12)5-7(8)11(3)10-9-5/h4H,1-3H3
InChIKeyMRMNONPLXYHREI-UHFFFAOYSA-N
XLogP1.26
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.08
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-iodo-1-methyltriazol-4-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(5-iodo-1-methyltriazol-4-yl)-2-methylpropan-1-one (CID 59826969) is 1-(5-iodo-1-methyltriazol-4-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(5-iodo-1-methyltriazol-4-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(5-iodo-1-methyltriazol-4-yl)-2-methylpropan-1-one is CC(C)C(=O)c1nnn(C)c1I.
What is the InChIKey of 1-(5-iodo-1-methyltriazol-4-yl)-2-methylpropan-1-one?
The InChIKey is MRMNONPLXYHREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10IN3O/c1-4(2)6(12)5-7(8)11(3)10-9-5/h4H,1-3H3.
What are the key properties of 1-(5-iodo-1-methyltriazol-4-yl)-2-methylpropan-1-one?
1-(5-iodo-1-methyltriazol-4-yl)-2-methylpropan-1-one has a molecular weight of 279.08 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodo-1-methyltriazol-4-yl)-2-methylpropan-1-one is sourced from PubChem (CID 59826969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).