2-[2-oxo-2-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)anilino]ethyl]benzoic acid

C20H20N4O3 — CID 56763423

IUPAC2-[2-oxo-2-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)anilino]ethyl]benzoic acid
SMILESCC(C)c1nc(-c2cccc(NC(=O)Cc3ccccc3C(=O)O)c2)n[nH]1
InChIInChI=1S/C20H20N4O3/c1-12(2)18-22-19(24-23-18)14-7-5-8-15(10-14)21-17(25)11-13-6-3-4-9-16(13)20(26)27/h3-10,12H,11H2,1-2H3,(H,21,25)(H,26,27)(H,22,23,24)
InChIKeyFWUXJCYQOVLNBC-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.47
Rot. Bonds6

About 2-[2-oxo-2-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)anilino]ethyl]benzoic acid

2-[2-oxo-2-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)anilino]ethyl]benzoic acid (PubChem CID 56763423) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-[2-oxo-2-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)anilino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)anilino]ethyl]benzoic acid
PubChem CID56763423
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name2-[2-oxo-2-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)anilino]ethyl]benzoic acid
SMILESCC(C)c1nc(-c2cccc(NC(=O)Cc3ccccc3C(=O)O)c2)n[nH]1
InChIInChI=1S/C20H20N4O3/c1-12(2)18-22-19(24-23-18)14-7-5-8-15(10-14)21-17(25)11-13-6-3-4-9-16(13)20(26)27/h3-10,12H,11H2,1-2H3,(H,21,25)(H,26,27)(H,22,23,24)
InChIKeyFWUXJCYQOVLNBC-UHFFFAOYSA-N
XLogP3.47
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)anilino]ethyl]benzoic acid?
The IUPAC name of 2-[2-oxo-2-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)anilino]ethyl]benzoic acid (CID 56763423) is 2-[2-oxo-2-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)anilino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-oxo-2-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)anilino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-oxo-2-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)anilino]ethyl]benzoic acid is CC(C)c1nc(-c2cccc(NC(=O)Cc3ccccc3C(=O)O)c2)n[nH]1.
What is the InChIKey of 2-[2-oxo-2-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)anilino]ethyl]benzoic acid?
The InChIKey is FWUXJCYQOVLNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-12(2)18-22-19(24-23-18)14-7-5-8-15(10-14)21-17(25)11-13-6-3-4-9-16(13)20(26)27/h3-10,12H,11H2,1-2H3,(H,21,25)(H,26,27)(H,22,23,24).
What are the key properties of 2-[2-oxo-2-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)anilino]ethyl]benzoic acid?
2-[2-oxo-2-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)anilino]ethyl]benzoic acid has a molecular weight of 364.41 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)anilino]ethyl]benzoic acid is sourced from PubChem (CID 56763423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).