methyl 5-amino-1-[(4-tert-butylphenyl)methyl]triazole-4-carboxylate

C15H20N4O2 — CID 82204349

IUPACmethyl 5-amino-1-[(4-tert-butylphenyl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2ccc(C(C)(C)C)cc2)c1N
InChIInChI=1S/C15H20N4O2/c1-15(2,3)11-7-5-10(6-8-11)9-19-13(16)12(17-18-19)14(20)21-4/h5-8H,9,16H2,1-4H3
InChIKeyOMEQZKMCZUIQHM-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.99
Rot. Bonds3

About methyl 5-amino-1-[(4-tert-butylphenyl)methyl]triazole-4-carboxylate

methyl 5-amino-1-[(4-tert-butylphenyl)methyl]triazole-4-carboxylate (PubChem CID 82204349) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 5-amino-1-[(4-tert-butylphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[(4-tert-butylphenyl)methyl]triazole-4-carboxylate
PubChem CID82204349
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Namemethyl 5-amino-1-[(4-tert-butylphenyl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2ccc(C(C)(C)C)cc2)c1N
InChIInChI=1S/C15H20N4O2/c1-15(2,3)11-7-5-10(6-8-11)9-19-13(16)12(17-18-19)14(20)21-4/h5-8H,9,16H2,1-4H3
InChIKeyOMEQZKMCZUIQHM-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-1-benzyl-1H-1,2,3-triazole-4-carboxylic acid
CID 225434
ethyl 5-amino-1-benzyl-1H-1,2,3-triazole-4-carboxylate
CID 269896
methyl 5-amino-1-benzyl-1H-1,2,3-triazole-4-carboxylate
CID 1234753
methyl 5-amino-1-{[(2,6-dimethylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxylate
CID 4409550
methyl 5-amino-1-(3-methylphenyl)-1H-1,2,3-triazole-4-carboxylate
CID 4912897
ethyl 1-(4-methylbenzyl)-5-[(4-morpholinylacetyl)amino]-1H-1,2,3-triazole-4-carboxylate
CID 16069883
5-Amino-1-(3,5-bis-trifluoromethyl-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid methyl ester
CID 86606538
5-Amino-1-[1-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxylic acid
CID 117644994
ethyl 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylate
CID 177220732
5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylic acid
CID 177220991
Methyl 5-amino-1-{[(2,5-dimethylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxylate
CID 4606566
Methyl 5-amino-1-{[(2-methylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxylate
CID 4610933

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[(4-tert-butylphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[(4-tert-butylphenyl)methyl]triazole-4-carboxylate (CID 82204349) is methyl 5-amino-1-[(4-tert-butylphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[(4-tert-butylphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[(4-tert-butylphenyl)methyl]triazole-4-carboxylate is COC(=O)c1nnn(Cc2ccc(C(C)(C)C)cc2)c1N.
What is the InChIKey of methyl 5-amino-1-[(4-tert-butylphenyl)methyl]triazole-4-carboxylate?
The InChIKey is OMEQZKMCZUIQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-15(2,3)11-7-5-10(6-8-11)9-19-13(16)12(17-18-19)14(20)21-4/h5-8H,9,16H2,1-4H3.
What are the key properties of methyl 5-amino-1-[(4-tert-butylphenyl)methyl]triazole-4-carboxylate?
methyl 5-amino-1-[(4-tert-butylphenyl)methyl]triazole-4-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[(4-tert-butylphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 82204349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).