5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid

C16H21N3O2 — CID 82204834

IUPAC5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
SMILESCCCn1nnc(C(=O)O)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H21N3O2/c1-5-10-19-14(13(15(20)21)17-18-19)11-6-8-12(9-7-11)16(2,3)4/h6-9H,5,10H2,1-4H3,(H,20,21)
InChIKeyCEGATXDPOWAEHG-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.35
Rot. Bonds4

About 5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid

5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid (PubChem CID 82204834) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
PubChem CID82204834
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
SMILESCCCn1nnc(C(=O)O)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H21N3O2/c1-5-10-19-14(13(15(20)21)17-18-19)11-6-8-12(9-7-11)16(2,3)4/h6-9H,5,10H2,1-4H3,(H,20,21)
InChIKeyCEGATXDPOWAEHG-UHFFFAOYSA-N
XLogP3.35
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid
CID 82204875
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205232
5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid
CID 82204853
1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 98824349
1-hexyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205928
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829
1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82207145
1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid
CID 94943927
[5-(4-tert-butylphenyl)-1-pentyltriazol-4-yl]methanol
CID 82205705
5-(2-bromophenyl)-1-propyltriazole-4-carboxylic acid
CID 94943882
5-(4-fluorophenyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 102644347

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid?
The IUPAC name of 5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid (CID 82204834) is 5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid is CCCn1nnc(C(=O)O)c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid?
The InChIKey is CEGATXDPOWAEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-5-10-19-14(13(15(20)21)17-18-19)11-6-8-12(9-7-11)16(2,3)4/h6-9H,5,10H2,1-4H3,(H,20,21).
What are the key properties of 5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid?
5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 82204834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).