4-[4-[2,2-dimethyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid

C20H22N4O2 — CID 154686668

IUPAC4-[4-[2,2-dimethyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid
SMILESCC(C)(C)C(c1ccc(Nc2ccc(C(=O)O)cc2)cc1)n1cncn1
InChIInChI=1S/C20H22N4O2/c1-20(2,3)18(24-13-21-12-22-24)14-4-8-16(9-5-14)23-17-10-6-15(7-11-17)19(25)26/h4-13,18,23H,1-3H3,(H,25,26)
InChIKeyFRORMWWBTJGMMF-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.36
Rot. Bonds5

About 4-[4-[2,2-dimethyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid

4-[4-[2,2-dimethyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid (PubChem CID 154686668) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-[4-[2,2-dimethyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid.

Molecular Properties

Compound Name4-[4-[2,2-dimethyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid
PubChem CID154686668
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name4-[4-[2,2-dimethyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid
SMILESCC(C)(C)C(c1ccc(Nc2ccc(C(=O)O)cc2)cc1)n1cncn1
InChIInChI=1S/C20H22N4O2/c1-20(2,3)18(24-13-21-12-22-24)14-4-8-16(9-5-14)23-17-10-6-15(7-11-17)19(25)26/h4-13,18,23H,1-3H3,(H,25,26)
InChIKeyFRORMWWBTJGMMF-UHFFFAOYSA-N
XLogP4.36
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzoic acid
CID 169442887
4-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid
CID 62902330
4-(1,3,5-triazin-2-ylamino)benzoic acid
CID 54070547
4-(4-acetamidoanilino)benzoic acid
CID 11425691
2-(1,2,4-triazol-1-yl)propanoic acid
CID 16785201
4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 28788777
3-[4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorophenyl]propanoic acid
CID 154686623
N-(4-acetylphenyl)-3-(1,2,4-triazol-1-yl)butanamide
CID 15943467
4-(4-methylphenyl)-4-oxo-2-(1,2,4-triazol-1-yl)butanoic acid
CID 6487046
1-[(4-tert-butylphenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 166717811
4-[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]benzoic acid
CID 59462566
2-methyl-1-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 3686146

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,2-dimethyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid?
The IUPAC name of 4-[4-[2,2-dimethyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid (CID 154686668) is 4-[4-[2,2-dimethyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid.
What is the SMILES notation for 4-[4-[2,2-dimethyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid?
The canonical SMILES for 4-[4-[2,2-dimethyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid is CC(C)(C)C(c1ccc(Nc2ccc(C(=O)O)cc2)cc1)n1cncn1.
What is the InChIKey of 4-[4-[2,2-dimethyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid?
The InChIKey is FRORMWWBTJGMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-20(2,3)18(24-13-21-12-22-24)14-4-8-16(9-5-14)23-17-10-6-15(7-11-17)19(25)26/h4-13,18,23H,1-3H3,(H,25,26).
What are the key properties of 4-[4-[2,2-dimethyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid?
4-[4-[2,2-dimethyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid has a molecular weight of 350.42 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2,2-dimethyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid is sourced from PubChem (CID 154686668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).