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

C7H12IN3O2 — CID 134572433

IUPAC4-(2-iodopropan-2-yl)-3-(methoxymethyl)-1H-1,2,4-triazol-5-one
SMILESCOCc1n[nH]c(=O)n1C(C)(C)I
InChIInChI=1S/C7H12IN3O2/c1-7(2,8)11-5(4-13-3)9-10-6(11)12/h4H2,1-3H3,(H,10,12)
InChIKeyPVXWQFRWEWQXMC-UHFFFAOYSA-N
MW297.10 g/mol
LogP0.85
Rot. Bonds3

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

4-(2-iodopropan-2-yl)-3-(methoxymethyl)-1H-1,2,4-triazol-5-one (PubChem CID 134572433) has the molecular formula C7H12IN3O2 and a molecular weight of 297.10 g/mol. Its IUPAC name is 4-(2-iodopropan-2-yl)-3-(methoxymethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-iodopropan-2-yl)-3-(methoxymethyl)-1H-1,2,4-triazol-5-one
PubChem CID134572433
Molecular FormulaC7H12IN3O2
Molecular Weight297.10 g/mol
Exact Mass297.00
IUPAC Name4-(2-iodopropan-2-yl)-3-(methoxymethyl)-1H-1,2,4-triazol-5-one
SMILESCOCc1n[nH]c(=O)n1C(C)(C)I
InChIInChI=1S/C7H12IN3O2/c1-7(2,8)11-5(4-13-3)9-10-6(11)12/h4H2,1-3H3,(H,10,12)
InChIKeyPVXWQFRWEWQXMC-UHFFFAOYSA-N
XLogP0.85
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.10
LogP ≤ 50.85
H-Bond Donors ≤ 51
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-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 59296989
4-tert-butyl-3-(methoxymethyl)-1H-1,2,4-triazol-5-one
CID 134572243
3-(hydroxymethyl)-4-(2-iodopropan-2-yl)-1H-1,2,4-triazol-5-one
CID 134572411

Frequently Asked Questions

What is the IUPAC name of 4-(2-iodopropan-2-yl)-3-(methoxymethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-iodopropan-2-yl)-3-(methoxymethyl)-1H-1,2,4-triazol-5-one (CID 134572433) is 4-(2-iodopropan-2-yl)-3-(methoxymethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-iodopropan-2-yl)-3-(methoxymethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-iodopropan-2-yl)-3-(methoxymethyl)-1H-1,2,4-triazol-5-one is COCc1n[nH]c(=O)n1C(C)(C)I.
What is the InChIKey of 4-(2-iodopropan-2-yl)-3-(methoxymethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is PVXWQFRWEWQXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12IN3O2/c1-7(2,8)11-5(4-13-3)9-10-6(11)12/h4H2,1-3H3,(H,10,12).
What are the key properties of 4-(2-iodopropan-2-yl)-3-(methoxymethyl)-1H-1,2,4-triazol-5-one?
4-(2-iodopropan-2-yl)-3-(methoxymethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 297.10 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iodopropan-2-yl)-3-(methoxymethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 134572433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).