3-iodo-1-[(2-methoxyphenyl)methyl]-1,2,4-triazole

C10H10IN3O — CID 79785195

IUPAC3-iodo-1-[(2-methoxyphenyl)methyl]-1,2,4-triazole
SMILESCOc1ccccc1Cn1cnc(I)n1
InChIInChI=1S/C10H10IN3O/c1-15-9-5-3-2-4-8(9)6-14-7-12-10(11)13-14/h2-5,7H,6H2,1H3
InChIKeyJPCGFUPHXLOGAD-UHFFFAOYSA-N
MW315.11 g/mol
LogP1.94
Rot. Bonds3

About 3-iodo-1-[(2-methoxyphenyl)methyl]-1,2,4-triazole

3-iodo-1-[(2-methoxyphenyl)methyl]-1,2,4-triazole (PubChem CID 79785195) has the molecular formula C10H10IN3O and a molecular weight of 315.11 g/mol. Its IUPAC name is 3-iodo-1-[(2-methoxyphenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-iodo-1-[(2-methoxyphenyl)methyl]-1,2,4-triazole
PubChem CID79785195
Molecular FormulaC10H10IN3O
Molecular Weight315.11 g/mol
Exact Mass314.99
IUPAC Name3-iodo-1-[(2-methoxyphenyl)methyl]-1,2,4-triazole
SMILESCOc1ccccc1Cn1cnc(I)n1
InChIInChI=1S/C10H10IN3O/c1-15-9-5-3-2-4-8(9)6-14-7-12-10(11)13-14/h2-5,7H,6H2,1H3
InChIKeyJPCGFUPHXLOGAD-UHFFFAOYSA-N
XLogP1.94
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.11
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-deuterio-3-[(2-methoxyphenyl)methyl]quinazolin-4-one
CID 175898338
1-[(2-methoxyphenyl)methyl]-3,5-dimethylpyrazole
CID 63810139
3-[(2-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-4-one
CID 10825717
3-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid
CID 82769947
1-iodo-2-[(2-methoxyphenyl)methoxy]benzene
CID 54942072
3-chloro-4-[(2-methoxyphenyl)methyl]-1,2,4-triazole
CID 63383373
ethane;1-[(2-methoxyphenyl)methyl]-2-methylimidazole
CID 144668203
3-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 33278584
1-[1-[(2-methoxyphenyl)methyl]pyrazol-4-yl]-N-methylethanamine
CID 55108884
1-ethyl-N-[(2-methoxyphenyl)methyl]-4-methylpyrazol-3-amine;hydrochloride
CID 126966436
4-(2-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-5-propylimidazole
CID 51049834
[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]methanamine;hydrochloride
CID 162423000

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-[(2-methoxyphenyl)methyl]-1,2,4-triazole?
The IUPAC name of 3-iodo-1-[(2-methoxyphenyl)methyl]-1,2,4-triazole (CID 79785195) is 3-iodo-1-[(2-methoxyphenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3-iodo-1-[(2-methoxyphenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 3-iodo-1-[(2-methoxyphenyl)methyl]-1,2,4-triazole is COc1ccccc1Cn1cnc(I)n1.
What is the InChIKey of 3-iodo-1-[(2-methoxyphenyl)methyl]-1,2,4-triazole?
The InChIKey is JPCGFUPHXLOGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10IN3O/c1-15-9-5-3-2-4-8(9)6-14-7-12-10(11)13-14/h2-5,7H,6H2,1H3.
What are the key properties of 3-iodo-1-[(2-methoxyphenyl)methyl]-1,2,4-triazole?
3-iodo-1-[(2-methoxyphenyl)methyl]-1,2,4-triazole has a molecular weight of 315.11 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-[(2-methoxyphenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 79785195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).