4-[(4,5-diiodoimidazol-1-yl)methyl]-1-methyltriazole

C7H7I2N5 — CID 130508270

IUPAC4-[(4,5-diiodoimidazol-1-yl)methyl]-1-methyltriazole
SMILESCn1cc(Cn2cnc(I)c2I)nn1
InChIInChI=1S/C7H7I2N5/c1-13-2-5(11-12-13)3-14-4-10-6(8)7(14)9/h2,4H,3H2,1H3
InChIKeyPKOXKTJEAGFXOR-UHFFFAOYSA-N
MW414.98 g/mol
LogP1.27
Rot. Bonds2

About 4-[(4,5-diiodoimidazol-1-yl)methyl]-1-methyltriazole

4-[(4,5-diiodoimidazol-1-yl)methyl]-1-methyltriazole (PubChem CID 130508270) has the molecular formula C7H7I2N5 and a molecular weight of 414.98 g/mol. Its IUPAC name is 4-[(4,5-diiodoimidazol-1-yl)methyl]-1-methyltriazole.

Molecular Properties

Compound Name4-[(4,5-diiodoimidazol-1-yl)methyl]-1-methyltriazole
PubChem CID130508270
Molecular FormulaC7H7I2N5
Molecular Weight414.98 g/mol
Exact Mass414.88
IUPAC Name4-[(4,5-diiodoimidazol-1-yl)methyl]-1-methyltriazole
SMILESCn1cc(Cn2cnc(I)c2I)nn1
InChIInChI=1S/C7H7I2N5/c1-13-2-5(11-12-13)3-14-4-10-6(8)7(14)9/h2,4H,3H2,1H3
InChIKeyPKOXKTJEAGFXOR-UHFFFAOYSA-N
XLogP1.27
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-5-iodo-3-[(1-methyltriazol-4-yl)methyl]pyrimidin-4-one
CID 107052072
4-[(3-iodo-4-methylpyrazol-1-yl)methyl]-1-methyltriazole
CID 107058851
4-(2,2-dimethylpropyl)-1-methyltriazole
CID 58079661
1-methyl-4-[(2,3,4-trimethylpyrrol-1-yl)methyl]triazole
CID 107054359
3-chloro-1-[(1-methyltriazol-4-yl)methyl]pyrazin-2-one
CID 107052060
N-[[1-[(1-methyltriazol-4-yl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine
CID 107054715
N-methyl-1-[1-[(1-methyltriazol-4-yl)methyl]imidazol-2-yl]methanamine
CID 107045469
4-[(3-fluoroazetidin-1-yl)methyl]-1-methyltriazole
CID 131101712
ethane;4-ethyl-1-methyltriazole
CID 143593274
4-[(3,5-dibromopyrazol-1-yl)methyl]-1-methyltriazole
CID 104952375
(1-methyltriazol-4-yl)methanol;tungsten
CID 163298775
4-(bromomethyl)-1-[(1-methyltriazol-4-yl)methyl]triazole
CID 107052782

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-diiodoimidazol-1-yl)methyl]-1-methyltriazole?
The IUPAC name of 4-[(4,5-diiodoimidazol-1-yl)methyl]-1-methyltriazole (CID 130508270) is 4-[(4,5-diiodoimidazol-1-yl)methyl]-1-methyltriazole.
What is the SMILES notation for 4-[(4,5-diiodoimidazol-1-yl)methyl]-1-methyltriazole?
The canonical SMILES for 4-[(4,5-diiodoimidazol-1-yl)methyl]-1-methyltriazole is Cn1cc(Cn2cnc(I)c2I)nn1.
What is the InChIKey of 4-[(4,5-diiodoimidazol-1-yl)methyl]-1-methyltriazole?
The InChIKey is PKOXKTJEAGFXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7I2N5/c1-13-2-5(11-12-13)3-14-4-10-6(8)7(14)9/h2,4H,3H2,1H3.
What are the key properties of 4-[(4,5-diiodoimidazol-1-yl)methyl]-1-methyltriazole?
4-[(4,5-diiodoimidazol-1-yl)methyl]-1-methyltriazole has a molecular weight of 414.98 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-diiodoimidazol-1-yl)methyl]-1-methyltriazole is sourced from PubChem (CID 130508270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).