4-iodo-3-methyl-1H-1,2,4-triazol-5-one

C3H4IN3O — CID 148607597

IUPAC4-iodo-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1I
InChIInChI=1S/C3H4IN3O/c1-2-5-6-3(8)7(2)4/h1H3,(H,6,8)
InChIKeyNDSVGPDWKDFIRJ-UHFFFAOYSA-N
MW224.99 g/mol
LogP0.08
Rot. Bonds

About 4-iodo-3-methyl-1H-1,2,4-triazol-5-one

4-iodo-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 148607597) has the molecular formula C3H4IN3O and a molecular weight of 224.99 g/mol. Its IUPAC name is 4-iodo-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-iodo-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID148607597
Molecular FormulaC3H4IN3O
Molecular Weight224.99 g/mol
Exact Mass224.94
IUPAC Name4-iodo-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1I
InChIInChI=1S/C3H4IN3O/c1-2-5-6-3(8)7(2)4/h1H3,(H,6,8)
InChIKeyNDSVGPDWKDFIRJ-UHFFFAOYSA-N
XLogP0.08
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.99
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3H-1,2,4-Triazol-3-one, 2,4-dihydro-4,5-dimethyl-
CID 143196
5-methyl-1H-1,2,4-triazol-3-ol
CID 135429738
4-Amino-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 575002
4-hydroxy-3-methyl-1H-1,2,4-triazol-5-one
CID 13869319
3-(Iodomethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136478047
3-Methyl-1,4-dihydro-1,2,4-triazol-5-one;molecular hydrogen
CID 141831916
Ethane;3-methyl-1,4-dihydro-1,2,4-triazol-5-one
CID 141831928
4-(iodomethyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 143088398
3-Methyl-1,4-dihydro-1,2,4-triazol-1-ium-5-one
CID 149238695
3-Methyl-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride
CID 158714171
3,4-dimethyl-1H-1,2,4-triazol-5-one;molecular iodine
CID 159834049
Ethane;3-methyl-1,4-dihydro-1,2,4-triazol-5-one;molecular hydrogen
CID 166553587

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-iodo-3-methyl-1H-1,2,4-triazol-5-one (CID 148607597) is 4-iodo-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-iodo-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-iodo-3-methyl-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1I.
What is the InChIKey of 4-iodo-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is NDSVGPDWKDFIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4IN3O/c1-2-5-6-3(8)7(2)4/h1H3,(H,6,8).
What are the key properties of 4-iodo-3-methyl-1H-1,2,4-triazol-5-one?
4-iodo-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 224.99 g/mol, XLogP of 0.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 148607597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).