2-(2-aminophenyl)-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzoic acid

C21H22N4O3 — CID 44623133

IUPAC2-(2-aminophenyl)-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzoic acid
SMILESCc1nc(C2(c3ccc(C(=O)O)c(-c4ccccc4N)c3)CCOCC2)n[nH]1
InChIInChI=1S/C21H22N4O3/c1-13-23-20(25-24-13)21(8-10-28-11-9-21)14-6-7-16(19(26)27)17(12-14)15-4-2-3-5-18(15)22/h2-7,12H,8-11,22H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyHDCXAOUBUQIONG-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.16
Rot. Bonds4

About 2-(2-aminophenyl)-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzoic acid

2-(2-aminophenyl)-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzoic acid (PubChem CID 44623133) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-(2-aminophenyl)-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzoic acid.

Molecular Properties

Compound Name2-(2-aminophenyl)-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzoic acid
PubChem CID44623133
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-(2-aminophenyl)-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzoic acid
SMILESCc1nc(C2(c3ccc(C(=O)O)c(-c4ccccc4N)c3)CCOCC2)n[nH]1
InChIInChI=1S/C21H22N4O3/c1-13-23-20(25-24-13)21(8-10-28-11-9-21)14-6-7-16(19(26)27)17(12-14)15-4-2-3-5-18(15)22/h2-7,12H,8-11,22H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyHDCXAOUBUQIONG-UHFFFAOYSA-N
XLogP3.16
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzoic acid?
The IUPAC name of 2-(2-aminophenyl)-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzoic acid (CID 44623133) is 2-(2-aminophenyl)-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzoic acid.
What is the SMILES notation for 2-(2-aminophenyl)-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzoic acid?
The canonical SMILES for 2-(2-aminophenyl)-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzoic acid is Cc1nc(C2(c3ccc(C(=O)O)c(-c4ccccc4N)c3)CCOCC2)n[nH]1.
What is the InChIKey of 2-(2-aminophenyl)-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzoic acid?
The InChIKey is HDCXAOUBUQIONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13-23-20(25-24-13)21(8-10-28-11-9-21)14-6-7-16(19(26)27)17(12-14)15-4-2-3-5-18(15)22/h2-7,12H,8-11,22H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 2-(2-aminophenyl)-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzoic acid?
2-(2-aminophenyl)-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzoic acid has a molecular weight of 378.43 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzoic acid is sourced from PubChem (CID 44623133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).