3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate

C19H18N6O4 — CID 55567943

IUPAC3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate
SMILESO=C(Cn1nnc2ccccc21)OCCCOC(=O)Cn1nnc2ccccc21
InChIInChI=1S/C19H18N6O4/c26-18(12-24-16-8-3-1-6-14(16)20-22-24)28-10-5-11-29-19(27)13-25-17-9-4-2-7-15(17)21-23-25/h1-4,6-9H,5,10-13H2
InChIKeyMMUWKDURNVKNIH-UHFFFAOYSA-N
MW394.39 g/mol
LogP1.35
Rot. Bonds8

About 3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate

3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate (PubChem CID 55567943) has the molecular formula C19H18N6O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is 3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate.

Molecular Properties

Compound Name3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate
PubChem CID55567943
Molecular FormulaC19H18N6O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate
SMILESO=C(Cn1nnc2ccccc21)OCCCOC(=O)Cn1nnc2ccccc21
InChIInChI=1S/C19H18N6O4/c26-18(12-24-16-8-3-1-6-14(16)20-22-24)28-10-5-11-29-19(27)13-25-17-9-4-2-7-15(17)21-23-25/h1-4,6-9H,5,10-13H2
InChIKeyMMUWKDURNVKNIH-UHFFFAOYSA-N
XLogP1.35
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-(benzotriazol-1-yl)butyl acetate
CID 3611762
[2-(benzylamino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 2554046
sodium 2-(benzotriazol-1-yl)acetate
CID 23711121
[2-(cyclopentylamino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 23908032
cyclohexyl 2-(benzotriazol-1-yl)acetate
CID 102603743
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 23737677
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(benzotriazol-1-yl)acetate
CID 55374047
2-(benzotriazol-1-yl)-N-(3-methoxypropyl)acetamide
CID 35523277
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
[2-(2-cyanoanilino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 23791724
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(benzotriazol-1-yl)acetate
CID 25037674
(4-acetamidophenyl) 2-(benzotriazol-1-yl)acetate
CID 51189087

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate?
The IUPAC name of 3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate (CID 55567943) is 3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate.
What is the SMILES notation for 3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate?
The canonical SMILES for 3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate is O=C(Cn1nnc2ccccc21)OCCCOC(=O)Cn1nnc2ccccc21.
What is the InChIKey of 3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate?
The InChIKey is MMUWKDURNVKNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4/c26-18(12-24-16-8-3-1-6-14(16)20-22-24)28-10-5-11-29-19(27)13-25-17-9-4-2-7-15(17)21-23-25/h1-4,6-9H,5,10-13H2.
What are the key properties of 3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate?
3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate has a molecular weight of 394.39 g/mol, XLogP of 1.35, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate is sourced from PubChem (CID 55567943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).