5-cyclopropyl-1-(3,4-diethoxyphenyl)triazole-4-carboxylic acid

C16H19N3O4 — CID 94940288

IUPAC5-cyclopropyl-1-(3,4-diethoxyphenyl)triazole-4-carboxylic acid
SMILESCCOc1ccc(-n2nnc(C(=O)O)c2C2CC2)cc1OCC
InChIInChI=1S/C16H19N3O4/c1-3-22-12-8-7-11(9-13(12)23-4-2)19-15(10-5-6-10)14(16(20)21)17-18-19/h7-10H,3-6H2,1-2H3,(H,20,21)
InChIKeyXNGLXZCIRLUHPT-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.64
Rot. Bonds7

About 5-cyclopropyl-1-(3,4-diethoxyphenyl)triazole-4-carboxylic acid

5-cyclopropyl-1-(3,4-diethoxyphenyl)triazole-4-carboxylic acid (PubChem CID 94940288) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 5-cyclopropyl-1-(3,4-diethoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-(3,4-diethoxyphenyl)triazole-4-carboxylic acid
PubChem CID94940288
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name5-cyclopropyl-1-(3,4-diethoxyphenyl)triazole-4-carboxylic acid
SMILESCCOc1ccc(-n2nnc(C(=O)O)c2C2CC2)cc1OCC
InChIInChI=1S/C16H19N3O4/c1-3-22-12-8-7-11(9-13(12)23-4-2)19-15(10-5-6-10)14(16(20)21)17-18-19/h7-10H,3-6H2,1-2H3,(H,20,21)
InChIKeyXNGLXZCIRLUHPT-UHFFFAOYSA-N
XLogP2.64
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-cyclobutyl-1-(2-ethoxyphenyl)triazole-4-carboxylic acid
CID 82201408
5-cyclopropyl-1-(4-propylphenyl)triazole-4-carboxylic acid
CID 43325185
5-cyclopropyl-1-(3-propoxycarbonylphenyl)triazole-4-carboxylic acid
CID 94940286
5-cyclopropyl-1-(2-propoxyphenyl)triazole-4-carboxylic acid
CID 82201144
5-cyclopropyl-1-ethyltriazole-4-carboxylic acid
CID 62055602
5-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)triazole-4-carboxylic acid
CID 107575524
5-cyclopropyl-1-(2-propan-2-ylphenyl)triazole-4-carboxylic acid
CID 43325192
5-(3-amino-4-ethoxyphenyl)-1-ethyltriazole-4-carboxylic acid
CID 82207202
5-cyclopropyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid
CID 43325203
1-(3-chloro-2-methylphenyl)-5-cyclopropyltriazole-4-carboxylic acid
CID 43142139
3-[[1-(4-bromophenyl)-5-cyclopropyltriazole-4-carbonyl]amino]butanoic acid
CID 119221057
5-cyclopropyl-1-[2-(2-methylphenoxy)ethyl]triazole-4-carboxylic acid
CID 62055783

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(3,4-diethoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-(3,4-diethoxyphenyl)triazole-4-carboxylic acid (CID 94940288) is 5-cyclopropyl-1-(3,4-diethoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-(3,4-diethoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-(3,4-diethoxyphenyl)triazole-4-carboxylic acid is CCOc1ccc(-n2nnc(C(=O)O)c2C2CC2)cc1OCC.
What is the InChIKey of 5-cyclopropyl-1-(3,4-diethoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is XNGLXZCIRLUHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-3-22-12-8-7-11(9-13(12)23-4-2)19-15(10-5-6-10)14(16(20)21)17-18-19/h7-10H,3-6H2,1-2H3,(H,20,21).
What are the key properties of 5-cyclopropyl-1-(3,4-diethoxyphenyl)triazole-4-carboxylic acid?
5-cyclopropyl-1-(3,4-diethoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 317.35 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(3,4-diethoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94940288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).