3-(hydroxymethyl)-4-(2-iodopropan-2-yl)-1H-1,2,4-triazol-5-one

C6H10IN3O2 — CID 134572411

IUPAC3-(hydroxymethyl)-4-(2-iodopropan-2-yl)-1H-1,2,4-triazol-5-one
SMILESCC(C)(I)n1c(CO)n[nH]c1=O
InChIInChI=1S/C6H10IN3O2/c1-6(2,7)10-4(3-11)8-9-5(10)12/h11H,3H2,1-2H3,(H,9,12)
InChIKeyGJRIYYROEATPNF-UHFFFAOYSA-N
MW283.07 g/mol
LogP0.19
Rot. Bonds2

About 3-(hydroxymethyl)-4-(2-iodopropan-2-yl)-1H-1,2,4-triazol-5-one

3-(hydroxymethyl)-4-(2-iodopropan-2-yl)-1H-1,2,4-triazol-5-one (PubChem CID 134572411) has the molecular formula C6H10IN3O2 and a molecular weight of 283.07 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-(2-iodopropan-2-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-(2-iodopropan-2-yl)-1H-1,2,4-triazol-5-one
PubChem CID134572411
Molecular FormulaC6H10IN3O2
Molecular Weight283.07 g/mol
Exact Mass282.98
IUPAC Name3-(hydroxymethyl)-4-(2-iodopropan-2-yl)-1H-1,2,4-triazol-5-one
SMILESCC(C)(I)n1c(CO)n[nH]c1=O
InChIInChI=1S/C6H10IN3O2/c1-6(2,7)10-4(3-11)8-9-5(10)12/h11H,3H2,1-2H3,(H,9,12)
InChIKeyGJRIYYROEATPNF-UHFFFAOYSA-N
XLogP0.19
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.07
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(hydroxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 59296998
4-tert-butyl-3-(hydroxymethyl)-1H-1,2,4-triazol-5-one
CID 134572249
4-(2-iodopropan-2-yl)-3-(methoxymethyl)-1H-1,2,4-triazol-5-one
CID 134572433
3-(hydroxymethyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 142335819

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-(2-iodopropan-2-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(hydroxymethyl)-4-(2-iodopropan-2-yl)-1H-1,2,4-triazol-5-one (CID 134572411) is 3-(hydroxymethyl)-4-(2-iodopropan-2-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(hydroxymethyl)-4-(2-iodopropan-2-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(hydroxymethyl)-4-(2-iodopropan-2-yl)-1H-1,2,4-triazol-5-one is CC(C)(I)n1c(CO)n[nH]c1=O.
What is the InChIKey of 3-(hydroxymethyl)-4-(2-iodopropan-2-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is GJRIYYROEATPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10IN3O2/c1-6(2,7)10-4(3-11)8-9-5(10)12/h11H,3H2,1-2H3,(H,9,12).
What are the key properties of 3-(hydroxymethyl)-4-(2-iodopropan-2-yl)-1H-1,2,4-triazol-5-one?
3-(hydroxymethyl)-4-(2-iodopropan-2-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 283.07 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-(2-iodopropan-2-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 134572411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).