4-[[1-(4-ethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoic acid

C19H18N4O3 — CID 16648809

IUPAC4-[[1-(4-ethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoic acid
SMILESCCc1ccc(-n2nnc(C(=O)Nc3ccc(C(=O)O)cc3)c2C)cc1
InChIInChI=1S/C19H18N4O3/c1-3-13-4-10-16(11-5-13)23-12(2)17(21-22-23)18(24)20-15-8-6-14(7-9-15)19(25)26/h4-11H,3H2,1-2H3,(H,20,24)(H,25,26)
InChIKeyLECTZBXNCVQJBT-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.09
Rot. Bonds5

About 4-[[1-(4-ethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoic acid

4-[[1-(4-ethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoic acid (PubChem CID 16648809) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 4-[[1-(4-ethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-(4-ethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoic acid
PubChem CID16648809
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name4-[[1-(4-ethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoic acid
SMILESCCc1ccc(-n2nnc(C(=O)Nc3ccc(C(=O)O)cc3)c2C)cc1
InChIInChI=1S/C19H18N4O3/c1-3-13-4-10-16(11-5-13)23-12(2)17(21-22-23)18(24)20-15-8-6-14(7-9-15)19(25)26/h4-11H,3H2,1-2H3,(H,20,24)(H,25,26)
InChIKeyLECTZBXNCVQJBT-UHFFFAOYSA-N
XLogP3.09
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-ethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[1-(4-ethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoic acid (CID 16648809) is 4-[[1-(4-ethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-(4-ethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-(4-ethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoic acid is CCc1ccc(-n2nnc(C(=O)Nc3ccc(C(=O)O)cc3)c2C)cc1.
What is the InChIKey of 4-[[1-(4-ethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoic acid?
The InChIKey is LECTZBXNCVQJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-3-13-4-10-16(11-5-13)23-12(2)17(21-22-23)18(24)20-15-8-6-14(7-9-15)19(25)26/h4-11H,3H2,1-2H3,(H,20,24)(H,25,26).
What are the key properties of 4-[[1-(4-ethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoic acid?
4-[[1-(4-ethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoic acid has a molecular weight of 350.38 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-ethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 16648809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).