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

C17H23N3O2 — CID 82201039

IUPAC5-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid
SMILESCCCCc1c(C(=O)O)nnn1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H23N3O2/c1-5-6-7-14-15(16(21)22)18-19-20(14)13-10-8-12(9-11-13)17(2,3)4/h8-11H,5-7H2,1-4H3,(H,21,22)
InChIKeyYMRKXIYKAARQTK-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.61
Rot. Bonds5

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

5-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid (PubChem CID 82201039) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 5-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid
PubChem CID82201039
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name5-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid
SMILESCCCCc1c(C(=O)O)nnn1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H23N3O2/c1-5-6-7-14-15(16(21)22)18-19-20(14)13-10-8-12(9-11-13)17(2,3)4/h8-11H,5-7H2,1-4H3,(H,21,22)
InChIKeyYMRKXIYKAARQTK-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

2-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]acetic acid
CID 119350150
5-butyl-1-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201048
5-tert-butyl-1-(4-butylphenyl)triazole-4-carboxylic acid
CID 82201083
5-butyl-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 82201038
1-(4-butylphenyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82201161
4-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]butanoic acid
CID 119352643
1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid
CID 43325015
[5-butyl-1-(4-tert-butylphenyl)triazol-4-yl]methanamine
CID 82198141
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611
1-(4-tert-butylphenyl)-N-methylsulfonyl-5-propyltriazole-4-carboxamide
CID 146154861
[1-(4-tert-butylphenyl)-5-propyltriazol-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400420
5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid
CID 82201056

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid (CID 82201039) is 5-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid is CCCCc1c(C(=O)O)nnn1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid?
The InChIKey is YMRKXIYKAARQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-5-6-7-14-15(16(21)22)18-19-20(14)13-10-8-12(9-11-13)17(2,3)4/h8-11H,5-7H2,1-4H3,(H,21,22).
What are the key properties of 5-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid?
5-butyl-1-(4-tert-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-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82201039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).