3,4-dimethyl-1H-1,2,4-triazol-5-one;molecular iodine

C4H7I2N3O — CID 159834049

IUPAC3,4-dimethyl-1H-1,2,4-triazol-5-one;molecular iodine
SMILESCc1n[nH]c(=O)n1C.II
InChIInChI=1S/C4H7N3O.I2/c1-3-5-6-4(8)7(3)2;1-2/h1-2H3,(H,6,8);
InChIKeyNNVFCORTVXEULG-UHFFFAOYSA-N
MW366.93 g/mol
LogP1.19
Rot. Bonds

About 3,4-dimethyl-1H-1,2,4-triazol-5-one;molecular iodine

3,4-dimethyl-1H-1,2,4-triazol-5-one;molecular iodine (PubChem CID 159834049) has the molecular formula C4H7I2N3O and a molecular weight of 366.93 g/mol. Its IUPAC name is 3,4-dimethyl-1H-1,2,4-triazol-5-one;molecular iodine.

Molecular Properties

Compound Name3,4-dimethyl-1H-1,2,4-triazol-5-one;molecular iodine
PubChem CID159834049
Molecular FormulaC4H7I2N3O
Molecular Weight366.93 g/mol
Exact Mass366.87
IUPAC Name3,4-dimethyl-1H-1,2,4-triazol-5-one;molecular iodine
SMILESCc1n[nH]c(=O)n1C.II
InChIInChI=1S/C4H7N3O.I2/c1-3-5-6-4(8)7(3)2;1-2/h1-2H3,(H,6,8);
InChIKeyNNVFCORTVXEULG-UHFFFAOYSA-N
XLogP1.19
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.93
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1H-1,2,4-triazol-5-one;molecular iodine?
The IUPAC name of 3,4-dimethyl-1H-1,2,4-triazol-5-one;molecular iodine (CID 159834049) is 3,4-dimethyl-1H-1,2,4-triazol-5-one;molecular iodine.
What is the SMILES notation for 3,4-dimethyl-1H-1,2,4-triazol-5-one;molecular iodine?
The canonical SMILES for 3,4-dimethyl-1H-1,2,4-triazol-5-one;molecular iodine is Cc1n[nH]c(=O)n1C.II.
What is the InChIKey of 3,4-dimethyl-1H-1,2,4-triazol-5-one;molecular iodine?
The InChIKey is NNVFCORTVXEULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O.I2/c1-3-5-6-4(8)7(3)2;1-2/h1-2H3,(H,6,8);.
What are the key properties of 3,4-dimethyl-1H-1,2,4-triazol-5-one;molecular iodine?
3,4-dimethyl-1H-1,2,4-triazol-5-one;molecular iodine has a molecular weight of 366.93 g/mol, XLogP of 1.19, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1H-1,2,4-triazol-5-one;molecular iodine is sourced from PubChem (CID 159834049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).