1,3-dibenzyl-2-iodobenzotriazole

C20H18IN3 — CID 3826095

IUPAC1,3-dibenzyl-2-iodobenzotriazole
SMILESIN1N(Cc2ccccc2)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C20H18IN3/c21-24-22(15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)23(24)16-18-11-5-2-6-12-18/h1-14H,15-16H2
InChIKeyKCZHIOYOTARPLX-UHFFFAOYSA-N
MW427.29 g/mol
LogP5.20
Rot. Bonds4

About 1,3-dibenzyl-2-iodobenzotriazole

1,3-dibenzyl-2-iodobenzotriazole (PubChem CID 3826095) has the molecular formula C20H18IN3 and a molecular weight of 427.29 g/mol. Its IUPAC name is 1,3-dibenzyl-2-iodobenzotriazole.

Molecular Properties

Compound Name1,3-dibenzyl-2-iodobenzotriazole
PubChem CID3826095
Molecular FormulaC20H18IN3
Molecular Weight427.29 g/mol
Exact Mass427.05
IUPAC Name1,3-dibenzyl-2-iodobenzotriazole
SMILESIN1N(Cc2ccccc2)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C20H18IN3/c21-24-22(15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)23(24)16-18-11-5-2-6-12-18/h1-14H,15-16H2
InChIKeyKCZHIOYOTARPLX-UHFFFAOYSA-N
XLogP5.20
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.29
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl thiohypochlorite
CID 11332618
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CID 18435300
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzyl-2-iodopyrrole
CID 139840262
1-benzyl-2,5-dichloropyrrole
CID 12713084
1-benzyl-4,4-dichloropyridine
CID 174541492
1,2-dibenzyl-3,5-dioxopyrazolidine-4-carbonitrile
CID 102589138
9-benzyl-7λ3-ioda-8,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene
CID 87667967
3-benzyl-2H-1,3-benzothiazole
CID 5080554
potassium (1,2-dibenzyl-3,5-dioxopyrazolidin-4-ylidene)methanolate
CID 20713346
3-benzyl-2-iodo-2-methyl-1,3-benzothiazole
CID 175409275

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-2-iodobenzotriazole?
The IUPAC name of 1,3-dibenzyl-2-iodobenzotriazole (CID 3826095) is 1,3-dibenzyl-2-iodobenzotriazole.
What is the SMILES notation for 1,3-dibenzyl-2-iodobenzotriazole?
The canonical SMILES for 1,3-dibenzyl-2-iodobenzotriazole is IN1N(Cc2ccccc2)c2ccccc2N1Cc1ccccc1.
What is the InChIKey of 1,3-dibenzyl-2-iodobenzotriazole?
The InChIKey is KCZHIOYOTARPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18IN3/c21-24-22(15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)23(24)16-18-11-5-2-6-12-18/h1-14H,15-16H2.
What are the key properties of 1,3-dibenzyl-2-iodobenzotriazole?
1,3-dibenzyl-2-iodobenzotriazole has a molecular weight of 427.29 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-2-iodobenzotriazole is sourced from PubChem (CID 3826095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).