1-benzyl-5-(4-ethoxyphenyl)triazole-4-carboxylic acid

C18H17N3O3 — CID 114985462

IUPAC1-benzyl-5-(4-ethoxyphenyl)triazole-4-carboxylic acid
SMILESCCOc1ccc(-c2c(C(=O)O)nnn2Cc2ccccc2)cc1
InChIInChI=1S/C18H17N3O3/c1-2-24-15-10-8-14(9-11-15)17-16(18(22)23)19-20-21(17)12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,22,23)
InChIKeyNXVAQLWFNKTUHV-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.09
Rot. Bonds6

About 1-benzyl-5-(4-ethoxyphenyl)triazole-4-carboxylic acid

1-benzyl-5-(4-ethoxyphenyl)triazole-4-carboxylic acid (PubChem CID 114985462) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-benzyl-5-(4-ethoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-(4-ethoxyphenyl)triazole-4-carboxylic acid
PubChem CID114985462
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name1-benzyl-5-(4-ethoxyphenyl)triazole-4-carboxylic acid
SMILESCCOc1ccc(-c2c(C(=O)O)nnn2Cc2ccccc2)cc1
InChIInChI=1S/C18H17N3O3/c1-2-24-15-10-8-14(9-11-15)17-16(18(22)23)19-20-21(17)12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,22,23)
InChIKeyNXVAQLWFNKTUHV-UHFFFAOYSA-N
XLogP3.09
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94942456
1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205232
1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 56769041
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 98824349
1-hexyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205928
5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid
CID 94942437
1-[3-(4-ethoxyphenoxy)propyl]-5-methyltriazole-4-carboxylic acid
CID 82224224
1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82209012
5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid
CID 82209886
1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56769060
1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 56769199

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(4-ethoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-benzyl-5-(4-ethoxyphenyl)triazole-4-carboxylic acid (CID 114985462) is 1-benzyl-5-(4-ethoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-(4-ethoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-benzyl-5-(4-ethoxyphenyl)triazole-4-carboxylic acid is CCOc1ccc(-c2c(C(=O)O)nnn2Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-5-(4-ethoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is NXVAQLWFNKTUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-2-24-15-10-8-14(9-11-15)17-16(18(22)23)19-20-21(17)12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,22,23).
What are the key properties of 1-benzyl-5-(4-ethoxyphenyl)triazole-4-carboxylic acid?
1-benzyl-5-(4-ethoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(4-ethoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 114985462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).