4-(iodomethyl)-3-methyl-1H-1,2,4-triazol-5-one

C4H6IN3O — CID 143088398

IUPAC4-(iodomethyl)-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1CI
InChIInChI=1S/C4H6IN3O/c1-3-6-7-4(9)8(3)2-5/h2H2,1H3,(H,7,9)
InChIKeyQKRFXOQYYVZQJF-UHFFFAOYSA-N
MW239.02 g/mol
LogP0.27
Rot. Bonds1

About 4-(iodomethyl)-3-methyl-1H-1,2,4-triazol-5-one

4-(iodomethyl)-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 143088398) has the molecular formula C4H6IN3O and a molecular weight of 239.02 g/mol. Its IUPAC name is 4-(iodomethyl)-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(iodomethyl)-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID143088398
Molecular FormulaC4H6IN3O
Molecular Weight239.02 g/mol
Exact Mass238.96
IUPAC Name4-(iodomethyl)-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1CI
InChIInChI=1S/C4H6IN3O/c1-3-6-7-4(9)8(3)2-5/h2H2,1H3,(H,7,9)
InChIKeyQKRFXOQYYVZQJF-UHFFFAOYSA-N
XLogP0.27
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.02
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 18315070
3H-1,2,4-Triazol-3-one, 2,4-dihydro-4,5-dimethyl-
CID 143196
4-ethyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 12235074
4-(fluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 89205969
3-(difluoromethyl)-4-methyl-1H-1,2,4-triazol-5-one
CID 154177824
3-ethyl-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 12235072
4-methyl-3-propyl-1H-1,2,4-triazol-5-one
CID 12235073
3,4-Dimethyl-1,4-dihydro-1,2,4-triazol-4-ium-5-one
CID 18726736
3-[(dimethylamino)methyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 134470058
3,4-dimethyl-1H-1,2,4-triazol-5-one;ethane
CID 141822296
2,4,5-Trimethyl-1,2,4-triazol-1-ium-3-one
CID 141859114
ethane;4-ethyl-3-methyl-1H-1,2,4-triazol-5-one
CID 143873030

Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(iodomethyl)-3-methyl-1H-1,2,4-triazol-5-one (CID 143088398) is 4-(iodomethyl)-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(iodomethyl)-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(iodomethyl)-3-methyl-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1CI.
What is the InChIKey of 4-(iodomethyl)-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is QKRFXOQYYVZQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6IN3O/c1-3-6-7-4(9)8(3)2-5/h2H2,1H3,(H,7,9).
What are the key properties of 4-(iodomethyl)-3-methyl-1H-1,2,4-triazol-5-one?
4-(iodomethyl)-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 239.02 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 143088398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).