ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate

C15H20N4O2 — CID 82198156

IUPACethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(C(C)(C)C)cc2)c1N
InChIInChI=1S/C15H20N4O2/c1-5-21-14(20)12-13(16)19(18-17-12)11-8-6-10(7-9-11)15(2,3)4/h6-9H,5,16H2,1-4H3
InChIKeyVYTYQJOXGRBTJE-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.32
Rot. Bonds3

About ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate

ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate (PubChem CID 82198156) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate
PubChem CID82198156
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Nameethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(C(C)(C)C)cc2)c1N
InChIInChI=1S/C15H20N4O2/c1-5-21-14(20)12-13(16)19(18-17-12)11-8-6-10(7-9-11)15(2,3)4/h6-9H,5,16H2,1-4H3
InChIKeyVYTYQJOXGRBTJE-UHFFFAOYSA-N
XLogP2.32
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate
CID 82195352
ethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate
CID 17039293
ethyl 5-amino-1-[4-(pyridine-4-carbonylamino)phenyl]triazole-4-carboxylate
CID 17039291
propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate
CID 94940205
methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate
CID 13135877
1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid
CID 43325015
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate
CID 101043740
ethyl 3-(4-tert-butylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
CID 69247408
methyl 5-amino-1-[(4-tert-butylphenyl)methyl]triazole-4-carboxylate
CID 82204349
ethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
CID 71255710

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate (CID 82198156) is ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate is CCOC(=O)c1nnn(-c2ccc(C(C)(C)C)cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate?
The InChIKey is VYTYQJOXGRBTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-5-21-14(20)12-13(16)19(18-17-12)11-8-6-10(7-9-11)15(2,3)4/h6-9H,5,16H2,1-4H3.
What are the key properties of ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate?
ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 82198156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).