benzotriazol-1-yl 3,4,5-trimethoxybenzoate

C16H15N3O5 — CID 50898980

IUPACbenzotriazol-1-yl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)On2nnc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C16H15N3O5/c1-21-13-8-10(9-14(22-2)15(13)23-3)16(20)24-19-12-7-5-4-6-11(12)17-18-19/h4-9H,1-3H3
InChIKeyPJIKVVCQXLHJHV-UHFFFAOYSA-N
MW329.31 g/mol
LogP1.73
Rot. Bonds5

About benzotriazol-1-yl 3,4,5-trimethoxybenzoate

benzotriazol-1-yl 3,4,5-trimethoxybenzoate (PubChem CID 50898980) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is benzotriazol-1-yl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 3,4,5-trimethoxybenzoate
PubChem CID50898980
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Namebenzotriazol-1-yl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)On2nnc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C16H15N3O5/c1-21-13-8-10(9-14(22-2)15(13)23-3)16(20)24-19-12-7-5-4-6-11(12)17-18-19/h4-9H,1-3H3
InChIKeyPJIKVVCQXLHJHV-UHFFFAOYSA-N
XLogP1.73
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 3,4,5-trimethoxybenzoate?
The IUPAC name of benzotriazol-1-yl 3,4,5-trimethoxybenzoate (CID 50898980) is benzotriazol-1-yl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for benzotriazol-1-yl 3,4,5-trimethoxybenzoate?
The canonical SMILES for benzotriazol-1-yl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)On2nnc3ccccc32)cc(OC)c1OC.
What is the InChIKey of benzotriazol-1-yl 3,4,5-trimethoxybenzoate?
The InChIKey is PJIKVVCQXLHJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-21-13-8-10(9-14(22-2)15(13)23-3)16(20)24-19-12-7-5-4-6-11(12)17-18-19/h4-9H,1-3H3.
What are the key properties of benzotriazol-1-yl 3,4,5-trimethoxybenzoate?
benzotriazol-1-yl 3,4,5-trimethoxybenzoate has a molecular weight of 329.31 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 50898980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).