2-[4-[3-[3-[1-[1-(4-tert-butylphenyl)propan-2-yl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid

C32H37N3O3 — CID 170690611

IUPAC2-[4-[3-[3-[1-[1-(4-tert-butylphenyl)propan-2-yl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid
SMILESCC(Cc1ccc(C(C)(C)C)cc1)n1nc(CCCc2cccc(-c3ccc(CC(=O)O)cc3)c2)[nH]c1=O
InChIInChI=1S/C32H37N3O3/c1-22(19-24-13-17-28(18-14-24)32(2,3)4)35-31(38)33-29(34-35)10-6-8-23-7-5-9-27(20-23)26-15-11-25(12-16-26)21-30(36)37/h5,7,9,11-18,20,22H,6,8,10,19,21H2,1-4H3,(H,36,37)(H,33,34,38)
InChIKeyYCCXTNHUXPTKHH-UHFFFAOYSA-N
MW511.67 g/mol
LogP6.14
Rot. Bonds10

About 2-[4-[3-[3-[1-[1-(4-tert-butylphenyl)propan-2-yl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid

2-[4-[3-[3-[1-[1-(4-tert-butylphenyl)propan-2-yl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid (PubChem CID 170690611) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is 2-[4-[3-[3-[1-[1-(4-tert-butylphenyl)propan-2-yl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[3-[1-[1-(4-tert-butylphenyl)propan-2-yl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid
PubChem CID170690611
Molecular FormulaC32H37N3O3
Molecular Weight511.67 g/mol
Exact Mass511.28
IUPAC Name2-[4-[3-[3-[1-[1-(4-tert-butylphenyl)propan-2-yl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid
SMILESCC(Cc1ccc(C(C)(C)C)cc1)n1nc(CCCc2cccc(-c3ccc(CC(=O)O)cc3)c2)[nH]c1=O
InChIInChI=1S/C32H37N3O3/c1-22(19-24-13-17-28(18-14-24)32(2,3)4)35-31(38)33-29(34-35)10-6-8-23-7-5-9-27(20-23)26-15-11-25(12-16-26)21-30(36)37/h5,7,9,11-18,20,22H,6,8,10,19,21H2,1-4H3,(H,36,37)(H,33,34,38)
InChIKeyYCCXTNHUXPTKHH-UHFFFAOYSA-N
XLogP6.14
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-[3-[1-[1-(4-tert-butylphenyl)propan-2-yl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-[1-[1-(4-tert-butylphenyl)propan-2-yl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-[3-[1-[1-(4-tert-butylphenyl)propan-2-yl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid (CID 170690611) is 2-[4-[3-[3-[1-[1-(4-tert-butylphenyl)propan-2-yl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[3-[1-[1-(4-tert-butylphenyl)propan-2-yl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[3-[1-[1-(4-tert-butylphenyl)propan-2-yl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid is CC(Cc1ccc(C(C)(C)C)cc1)n1nc(CCCc2cccc(-c3ccc(CC(=O)O)cc3)c2)[nH]c1=O.
What is the InChIKey of 2-[4-[3-[3-[1-[1-(4-tert-butylphenyl)propan-2-yl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid?
The InChIKey is YCCXTNHUXPTKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3/c1-22(19-24-13-17-28(18-14-24)32(2,3)4)35-31(38)33-29(34-35)10-6-8-23-7-5-9-27(20-23)26-15-11-25(12-16-26)21-30(36)37/h5,7,9,11-18,20,22H,6,8,10,19,21H2,1-4H3,(H,36,37)(H,33,34,38).
What are the key properties of 2-[4-[3-[3-[1-[1-(4-tert-butylphenyl)propan-2-yl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid?
2-[4-[3-[3-[1-[1-(4-tert-butylphenyl)propan-2-yl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid has a molecular weight of 511.67 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-[1-[1-(4-tert-butylphenyl)propan-2-yl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 170690611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).