4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazole-3-carboxylic acid

C16H17N5O4 — CID 175075529

IUPAC4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazole-3-carboxylic acid
SMILESCCn1ccc(-c2nnc(C(=O)O)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C16H17N5O4/c1-4-20-9-8-10(19-20)14-17-18-15(16(22)23)21(14)13-11(24-2)6-5-7-12(13)25-3/h5-9H,4H2,1-3H3,(H,22,23)
InChIKeyAGHLZAZCWJJJPY-UHFFFAOYSA-N
MW343.34 g/mol
LogP1.87
Rot. Bonds6

About 4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazole-3-carboxylic acid

4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 175075529) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazole-3-carboxylic acid
PubChem CID175075529
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Name4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazole-3-carboxylic acid
SMILESCCn1ccc(-c2nnc(C(=O)O)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C16H17N5O4/c1-4-20-9-8-10(19-20)14-17-18-15(16(22)23)21(14)13-11(24-2)6-5-7-12(13)25-3/h5-9H,4H2,1-3H3,(H,22,23)
InChIKeyAGHLZAZCWJJJPY-UHFFFAOYSA-N
XLogP1.87
TPSA104.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazole-3-carboxylic acid (CID 175075529) is 4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazole-3-carboxylic acid is CCn1ccc(-c2nnc(C(=O)O)n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of 4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is AGHLZAZCWJJJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4/c1-4-20-9-8-10(19-20)14-17-18-15(16(22)23)21(14)13-11(24-2)6-5-7-12(13)25-3/h5-9H,4H2,1-3H3,(H,22,23).
What are the key properties of 4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazole-3-carboxylic acid?
4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 343.34 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 175075529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).