1-(4-butylphenyl)-5-(2-methylpropyl)triazole-4-carboxylic acid

C17H23N3O2 — CID 82201161

IUPAC1-(4-butylphenyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCCCCc1ccc(-n2nnc(C(=O)O)c2CC(C)C)cc1
InChIInChI=1S/C17H23N3O2/c1-4-5-6-13-7-9-14(10-8-13)20-15(11-12(2)3)16(17(21)22)18-19-20/h7-10,12H,4-6,11H2,1-3H3,(H,21,22)
InChIKeyJWKRTCKYUMCBOO-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.51
Rot. Bonds7

About 1-(4-butylphenyl)-5-(2-methylpropyl)triazole-4-carboxylic acid

1-(4-butylphenyl)-5-(2-methylpropyl)triazole-4-carboxylic acid (PubChem CID 82201161) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-(4-butylphenyl)-5-(2-methylpropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-butylphenyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
PubChem CID82201161
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-(4-butylphenyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCCCCc1ccc(-n2nnc(C(=O)O)c2CC(C)C)cc1
InChIInChI=1S/C17H23N3O2/c1-4-5-6-13-7-9-14(10-8-13)20-15(11-12(2)3)16(17(21)22)18-19-20/h7-10,12H,4-6,11H2,1-3H3,(H,21,22)
InChIKeyJWKRTCKYUMCBOO-UHFFFAOYSA-N
XLogP3.51
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-tert-butyl-1-(4-butylphenyl)triazole-4-carboxylic acid
CID 82201083
5-(2-methylpropyl)-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carboxylic acid
CID 94940297
5-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid
CID 82201039
1-[4-(2-methylpropoxy)phenyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 94940298
5-butyl-1-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201048
5-butyl-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 82201038
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611
5-cyclopropyl-1-(4-propylphenyl)triazole-4-carboxylic acid
CID 43325185
5-(2-methylpropyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
CID 94940294
5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201306
1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 43325118
N-(4-butylphenyl)-5-(methoxymethyl)-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 16651864

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-5-(2-methylpropyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(4-butylphenyl)-5-(2-methylpropyl)triazole-4-carboxylic acid (CID 82201161) is 1-(4-butylphenyl)-5-(2-methylpropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-butylphenyl)-5-(2-methylpropyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(4-butylphenyl)-5-(2-methylpropyl)triazole-4-carboxylic acid is CCCCc1ccc(-n2nnc(C(=O)O)c2CC(C)C)cc1.
What is the InChIKey of 1-(4-butylphenyl)-5-(2-methylpropyl)triazole-4-carboxylic acid?
The InChIKey is JWKRTCKYUMCBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-4-5-6-13-7-9-14(10-8-13)20-15(11-12(2)3)16(17(21)22)18-19-20/h7-10,12H,4-6,11H2,1-3H3,(H,21,22).
What are the key properties of 1-(4-butylphenyl)-5-(2-methylpropyl)triazole-4-carboxylic acid?
1-(4-butylphenyl)-5-(2-methylpropyl)triazole-4-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-5-(2-methylpropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82201161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).