butyl 4-(5-amino-6-methylbenzotriazol-2-yl)benzoate

C18H20N4O2 — CID 50879143

IUPACbutyl 4-(5-amino-6-methylbenzotriazol-2-yl)benzoate
SMILESCCCCOC(=O)c1ccc(-n2nc3cc(C)c(N)cc3n2)cc1
InChIInChI=1S/C18H20N4O2/c1-3-4-9-24-18(23)13-5-7-14(8-6-13)22-20-16-10-12(2)15(19)11-17(16)21-22/h5-8,10-11H,3-4,9,19H2,1-2H3
InChIKeyYQEFZCMULPZYEW-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.27
Rot. Bonds5

About butyl 4-(5-amino-6-methylbenzotriazol-2-yl)benzoate

butyl 4-(5-amino-6-methylbenzotriazol-2-yl)benzoate (PubChem CID 50879143) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is butyl 4-(5-amino-6-methylbenzotriazol-2-yl)benzoate.

Molecular Properties

Compound Namebutyl 4-(5-amino-6-methylbenzotriazol-2-yl)benzoate
PubChem CID50879143
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Namebutyl 4-(5-amino-6-methylbenzotriazol-2-yl)benzoate
SMILESCCCCOC(=O)c1ccc(-n2nc3cc(C)c(N)cc3n2)cc1
InChIInChI=1S/C18H20N4O2/c1-3-4-9-24-18(23)13-5-7-14(8-6-13)22-20-16-10-12(2)15(19)11-17(16)21-22/h5-8,10-11H,3-4,9,19H2,1-2H3
InChIKeyYQEFZCMULPZYEW-UHFFFAOYSA-N
XLogP3.27
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-(5-amino-6-methylbenzotriazol-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 4-(5-aminobenzotriazol-2-yl)benzoate
CID 50879153
ethyl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate
CID 91676258
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
nonyl 4-amino-3-methylbenzoate
CID 63450150
azane;butyl 4-aminobenzoate
CID 175088613
octyl 2-(3-methoxy-4-octoxyphenyl)benzotriazole-5-carboxylate
CID 151076028
2-butoxyethyl 4-amino-3-methylbenzoate
CID 61301692
4-(5-amino-6-ethoxybenzotriazol-2-yl)benzoic acid
CID 91676249
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
butyl 4-amino-3-hydroxybenzoate
CID 10727111
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359

Frequently Asked Questions

What is the IUPAC name of butyl 4-(5-amino-6-methylbenzotriazol-2-yl)benzoate?
The IUPAC name of butyl 4-(5-amino-6-methylbenzotriazol-2-yl)benzoate (CID 50879143) is butyl 4-(5-amino-6-methylbenzotriazol-2-yl)benzoate.
What is the SMILES notation for butyl 4-(5-amino-6-methylbenzotriazol-2-yl)benzoate?
The canonical SMILES for butyl 4-(5-amino-6-methylbenzotriazol-2-yl)benzoate is CCCCOC(=O)c1ccc(-n2nc3cc(C)c(N)cc3n2)cc1.
What is the InChIKey of butyl 4-(5-amino-6-methylbenzotriazol-2-yl)benzoate?
The InChIKey is YQEFZCMULPZYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-3-4-9-24-18(23)13-5-7-14(8-6-13)22-20-16-10-12(2)15(19)11-17(16)21-22/h5-8,10-11H,3-4,9,19H2,1-2H3.
What are the key properties of butyl 4-(5-amino-6-methylbenzotriazol-2-yl)benzoate?
butyl 4-(5-amino-6-methylbenzotriazol-2-yl)benzoate has a molecular weight of 324.38 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(5-amino-6-methylbenzotriazol-2-yl)benzoate is sourced from PubChem (CID 50879143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).