ethyl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate

C16H16N4O3 — CID 91676258

IUPACethyl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2nc3cc(N)c(OC)cc3n2)cc1
InChIInChI=1S/C16H16N4O3/c1-3-23-16(21)10-4-6-11(7-5-10)20-18-13-8-12(17)15(22-2)9-14(13)19-20/h4-9H,3,17H2,1-2H3
InChIKeyQIPRNVFFJQCREK-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.19
Rot. Bonds4

About ethyl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate

ethyl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate (PubChem CID 91676258) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is ethyl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate
PubChem CID91676258
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Nameethyl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2nc3cc(N)c(OC)cc3n2)cc1
InChIInChI=1S/C16H16N4O3/c1-3-23-16(21)10-4-6-11(7-5-10)20-18-13-8-12(17)15(22-2)9-14(13)19-20/h4-9H,3,17H2,1-2H3
InChIKeyQIPRNVFFJQCREK-UHFFFAOYSA-N
XLogP2.19
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(5-amino-6-methoxybenzotriazol-2-yl)benzoic acid
CID 91676250
propan-2-yl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate
CID 91676255
4-(5-amino-6-ethoxybenzotriazol-2-yl)benzoic acid
CID 91676249
butyl 4-(5-amino-6-methylbenzotriazol-2-yl)benzoate
CID 50879143
butyl 4-(5-aminobenzotriazol-2-yl)benzoate
CID 50879153
ethyl 4-(3-amino-4-methoxyphenyl)sulfanylbenzoate
CID 91879059
octyl 2-(3-methoxy-4-octoxyphenyl)benzotriazole-5-carboxylate
CID 151076028
ethyl 4-aminobenzoate
CID 2337
ethyl 4-(3-hydroxy-4-methoxyphenyl)benzoate
CID 53221031
(1S)-1-[4-(5,6-dimethoxybenzotriazol-2-yl)phenyl]propan-1-amine
CID 67865509
ethyl 4-methoxy-3-(1,2,4-triazol-4-yl)benzoate
CID 56737237
2-(4-ethylphenyl)-6-methylbenzotriazol-5-amine
CID 783935

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate?
The IUPAC name of ethyl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate (CID 91676258) is ethyl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate.
What is the SMILES notation for ethyl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate?
The canonical SMILES for ethyl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate is CCOC(=O)c1ccc(-n2nc3cc(N)c(OC)cc3n2)cc1.
What is the InChIKey of ethyl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate?
The InChIKey is QIPRNVFFJQCREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-3-23-16(21)10-4-6-11(7-5-10)20-18-13-8-12(17)15(22-2)9-14(13)19-20/h4-9H,3,17H2,1-2H3.
What are the key properties of ethyl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate?
ethyl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate has a molecular weight of 312.33 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate is sourced from PubChem (CID 91676258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).