1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole

C17H18N6O2 — CID 3427901

IUPAC1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole
SMILESCOC(CC(OC)n1nnc2ccccc21)n1nnc2ccccc21
InChIInChI=1S/C17H18N6O2/c1-24-16(22-14-9-5-3-7-12(14)18-20-22)11-17(25-2)23-15-10-6-4-8-13(15)19-21-23/h3-10,16-17H,11H2,1-2H3
InChIKeyRXQRKOYGDKYFNW-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.56
Rot. Bonds6

About 1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole

1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole (PubChem CID 3427901) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole.

Molecular Properties

Compound Name1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole
PubChem CID3427901
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole
SMILESCOC(CC(OC)n1nnc2ccccc21)n1nnc2ccccc21
InChIInChI=1S/C17H18N6O2/c1-24-16(22-14-9-5-3-7-12(14)18-20-22)11-17(25-2)23-15-10-6-4-8-13(15)19-21-23/h3-10,16-17H,11H2,1-2H3
InChIKeyRXQRKOYGDKYFNW-UHFFFAOYSA-N
XLogP2.56
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[benzotriazol-1-yl(methoxy)methyl]-trimethylsilane
CID 3780985
1-[3-ethyl-1-methoxy-4,5-dimethyl-3-(2-methylpropyl)hexyl]benzotriazole
CID 170207397
1-(1-ethoxyoctyl)benzotriazole
CID 169096001
1-[3-(benzotriazol-1-yl)-1-ethoxypropyl]benzotriazole
CID 3768632
1-(benzotriazol-1-yl)propyl benzoate
CID 3780036
(1R)-1-(benzotriazol-1-yl)propan-1-ol
CID 640749
1-(3-methyl-1-methylsulfanylbutyl)benzotriazole
CID 3697894
1-(1-phenoxyhexyl)benzotriazole
CID 3453762
3-(benzotriazol-1-yl)butan-1-ol
CID 130123820
(3S)-3-(benzotriazol-1-yl)butan-1-ol
CID 102325183
1-(1,2-diphenylethyl)benzotriazole
CID 3713183
1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole
CID 40527015

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole?
The IUPAC name of 1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole (CID 3427901) is 1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole.
What is the SMILES notation for 1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole?
The canonical SMILES for 1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole is COC(CC(OC)n1nnc2ccccc21)n1nnc2ccccc21.
What is the InChIKey of 1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole?
The InChIKey is RXQRKOYGDKYFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-24-16(22-14-9-5-3-7-12(14)18-20-22)11-17(25-2)23-15-10-6-4-8-13(15)19-21-23/h3-10,16-17H,11H2,1-2H3.
What are the key properties of 1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole?
1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole has a molecular weight of 338.37 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole is sourced from PubChem (CID 3427901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).