3-(2,4-dichlorophenyl)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]propanoic acid

C24H18Cl2N4O3 — CID 71269072

IUPAC3-(2,4-dichlorophenyl)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H18Cl2N4O3/c25-16-11-12-18(19(26)13-16)20(14-21(31)32)27-24(33)22-28-23(15-7-3-1-4-8-15)30(29-22)17-9-5-2-6-10-17/h1-13,20H,14H2,(H,27,33)(H,31,32)
InChIKeyVRMLYGSSOFSJIG-UHFFFAOYSA-N
MW481.34 g/mol
LogP5.19
Rot. Bonds7

About 3-(2,4-dichlorophenyl)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]propanoic acid

3-(2,4-dichlorophenyl)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]propanoic acid (PubChem CID 71269072) has the molecular formula C24H18Cl2N4O3 and a molecular weight of 481.34 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]propanoic acid
PubChem CID71269072
Molecular FormulaC24H18Cl2N4O3
Molecular Weight481.34 g/mol
Exact Mass480.08
IUPAC Name3-(2,4-dichlorophenyl)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H18Cl2N4O3/c25-16-11-12-18(19(26)13-16)20(14-21(31)32)27-24(33)22-28-23(15-7-3-1-4-8-15)30(29-22)17-9-5-2-6-10-17/h1-13,20H,14H2,(H,27,33)(H,31,32)
InChIKeyVRMLYGSSOFSJIG-UHFFFAOYSA-N
XLogP5.19
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.34
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(2,4-dichlorophenyl)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]propanoic acid (CID 71269072) is 3-(2,4-dichlorophenyl)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(2,4-dichlorophenyl)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]propanoic acid is O=C(O)CC(NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]propanoic acid?
The InChIKey is VRMLYGSSOFSJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N4O3/c25-16-11-12-18(19(26)13-16)20(14-21(31)32)27-24(33)22-28-23(15-7-3-1-4-8-15)30(29-22)17-9-5-2-6-10-17/h1-13,20H,14H2,(H,27,33)(H,31,32).
What are the key properties of 3-(2,4-dichlorophenyl)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]propanoic acid?
3-(2,4-dichlorophenyl)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]propanoic acid has a molecular weight of 481.34 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 71269072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).