1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid

C14H17N3O3 — CID 102645185

IUPAC1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid
SMILESCCC(C)n1nnc(C(=O)O)c1-c1cccc(OC)c1
InChIInChI=1S/C14H17N3O3/c1-4-9(2)17-13(12(14(18)19)15-16-17)10-6-5-7-11(8-10)20-3/h5-9H,4H2,1-3H3,(H,18,19)
InChIKeyAMWIIVLNJHZYCO-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.62
Rot. Bonds5

About 1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid

1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid (PubChem CID 102645185) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid
PubChem CID102645185
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid
SMILESCCC(C)n1nnc(C(=O)O)c1-c1cccc(OC)c1
InChIInChI=1S/C14H17N3O3/c1-4-9(2)17-13(12(14(18)19)15-16-17)10-6-5-7-11(8-10)20-3/h5-9H,4H2,1-3H3,(H,18,19)
InChIKeyAMWIIVLNJHZYCO-UHFFFAOYSA-N
XLogP2.62
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid
CID 82207563
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829
1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 82209873
5-(3-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid
CID 94946264
1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 112707652
1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768728
1-[(3,5-difluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56769056
1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56769060
ethyl 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylate
CID 103105602
1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768724
1-butan-2-yl-5-(2-methylpyrazol-3-yl)triazole-4-carboxylic acid
CID 165474487
5-(3-aminophenyl)-1-(1-carboxyethyl)triazole-4-carboxylic acid
CID 82202489

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid (CID 102645185) is 1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid is CCC(C)n1nnc(C(=O)O)c1-c1cccc(OC)c1.
What is the InChIKey of 1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is AMWIIVLNJHZYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-4-9(2)17-13(12(14(18)19)15-16-17)10-6-5-7-11(8-10)20-3/h5-9H,4H2,1-3H3,(H,18,19).
What are the key properties of 1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102645185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).