5-tert-butyl-1-(4-butylphenyl)triazole-4-carboxylic acid

C17H23N3O2 — CID 82201083

IUPAC5-tert-butyl-1-(4-butylphenyl)triazole-4-carboxylic acid
SMILESCCCCc1ccc(-n2nnc(C(=O)O)c2C(C)(C)C)cc1
InChIInChI=1S/C17H23N3O2/c1-5-6-7-12-8-10-13(11-9-12)20-15(17(2,3)4)14(16(21)22)18-19-20/h8-11H,5-7H2,1-4H3,(H,21,22)
InChIKeyUHYJONVTCQKEFE-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.61
Rot. Bonds5

About 5-tert-butyl-1-(4-butylphenyl)triazole-4-carboxylic acid

5-tert-butyl-1-(4-butylphenyl)triazole-4-carboxylic acid (PubChem CID 82201083) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 5-tert-butyl-1-(4-butylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(4-butylphenyl)triazole-4-carboxylic acid
PubChem CID82201083
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name5-tert-butyl-1-(4-butylphenyl)triazole-4-carboxylic acid
SMILESCCCCc1ccc(-n2nnc(C(=O)O)c2C(C)(C)C)cc1
InChIInChI=1S/C17H23N3O2/c1-5-6-7-12-8-10-13(11-9-12)20-15(17(2,3)4)14(16(21)22)18-19-20/h8-11H,5-7H2,1-4H3,(H,21,22)
InChIKeyUHYJONVTCQKEFE-UHFFFAOYSA-N
XLogP3.61
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-butylphenyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82201161
5-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid
CID 82201039
1-(3-bromo-4-methylphenyl)-5-tert-butyltriazole-4-carboxylic acid
CID 63334289
5-cyclopropyl-1-(4-propylphenyl)triazole-4-carboxylic acid
CID 43325185
1-(3-bromophenyl)-5-tert-butyltriazole-4-carboxylic acid
CID 43325160
5-tert-butyl-1-heptyltriazole-4-carboxylic acid
CID 62059786
1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid
CID 43325015
2-[1-(4-butylphenyl)triazol-4-yl]acetic acid
CID 112519149
1-(4-butylphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652668
1-(4-butylphenyl)-5-chloro-3-methylpyrazole-4-carboxylic acid
CID 82362409
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(4-butylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(4-butylphenyl)triazole-4-carboxylic acid (CID 82201083) is 5-tert-butyl-1-(4-butylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(4-butylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(4-butylphenyl)triazole-4-carboxylic acid is CCCCc1ccc(-n2nnc(C(=O)O)c2C(C)(C)C)cc1.
What is the InChIKey of 5-tert-butyl-1-(4-butylphenyl)triazole-4-carboxylic acid?
The InChIKey is UHYJONVTCQKEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-5-6-7-12-8-10-13(11-9-12)20-15(17(2,3)4)14(16(21)22)18-19-20/h8-11H,5-7H2,1-4H3,(H,21,22).
What are the key properties of 5-tert-butyl-1-(4-butylphenyl)triazole-4-carboxylic acid?
5-tert-butyl-1-(4-butylphenyl)triazole-4-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(4-butylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82201083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).