1-[4-(2-methylpropoxy)phenyl]-5-(2-methylpropyl)triazole-4-carboxylic acid

C17H23N3O3 — CID 94940298

IUPAC1-[4-(2-methylpropoxy)phenyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCC(C)COc1ccc(-n2nnc(C(=O)O)c2CC(C)C)cc1
InChIInChI=1S/C17H23N3O3/c1-11(2)9-15-16(17(21)22)18-19-20(15)13-5-7-14(8-6-13)23-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3,(H,21,22)
InChIKeyRTBXVWQZSYRAMP-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.20
Rot. Bonds7

About 1-[4-(2-methylpropoxy)phenyl]-5-(2-methylpropyl)triazole-4-carboxylic acid

1-[4-(2-methylpropoxy)phenyl]-5-(2-methylpropyl)triazole-4-carboxylic acid (PubChem CID 94940298) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[4-(2-methylpropoxy)phenyl]-5-(2-methylpropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-methylpropoxy)phenyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
PubChem CID94940298
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name1-[4-(2-methylpropoxy)phenyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCC(C)COc1ccc(-n2nnc(C(=O)O)c2CC(C)C)cc1
InChIInChI=1S/C17H23N3O3/c1-11(2)9-15-16(17(21)22)18-19-20(15)13-5-7-14(8-6-13)23-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3,(H,21,22)
InChIKeyRTBXVWQZSYRAMP-UHFFFAOYSA-N
XLogP3.20
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-methylpropyl)-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carboxylic acid
CID 94940297
1-(4-butylphenyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82201161
[1-[4-(2-methylpropoxy)phenyl]-5-propyltriazol-4-yl]methanol
CID 82199899
5-(methoxymethyl)-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
CID 53366312
5-(2-methylpropyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
CID 94940294
5-butyl-1-[4-(2-methylpropoxy)phenyl]triazole-4-carbaldehyde
CID 82199904
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611
[5-methyl-1-[4-(2-methylpropoxy)phenyl]triazol-4-yl]methanamine
CID 82199923
1-(4-propan-2-ylphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid
CID 97036232
1-[carboxy(phenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82204262
5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid
CID 82206153
4-(2-methylpropoxy)aniline;oxalic acid
CID 70702357

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropoxy)phenyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[4-(2-methylpropoxy)phenyl]-5-(2-methylpropyl)triazole-4-carboxylic acid (CID 94940298) is 1-[4-(2-methylpropoxy)phenyl]-5-(2-methylpropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(2-methylpropoxy)phenyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(2-methylpropoxy)phenyl]-5-(2-methylpropyl)triazole-4-carboxylic acid is CC(C)COc1ccc(-n2nnc(C(=O)O)c2CC(C)C)cc1.
What is the InChIKey of 1-[4-(2-methylpropoxy)phenyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The InChIKey is RTBXVWQZSYRAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-11(2)9-15-16(17(21)22)18-19-20(15)13-5-7-14(8-6-13)23-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3,(H,21,22).
What are the key properties of 1-[4-(2-methylpropoxy)phenyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
1-[4-(2-methylpropoxy)phenyl]-5-(2-methylpropyl)triazole-4-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropoxy)phenyl]-5-(2-methylpropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94940298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).