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

C32H37N3O4 — CID 137003839

IUPAC2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid
SMILESCCOc1ccc(-c2ccc(CCCc3nn(Cc4ccc(C(C)(C)C)cc4)c(=O)[nH]3)cc2)cc1CC(=O)O
InChIInChI=1S/C32H37N3O4/c1-5-39-28-18-15-25(19-26(28)20-30(36)37)24-13-9-22(10-14-24)7-6-8-29-33-31(38)35(34-29)21-23-11-16-27(17-12-23)32(2,3)4/h9-19H,5-8,20-21H2,1-4H3,(H,36,37)(H,33,34,38)
InChIKeyVMBQIERCDPGZMS-UHFFFAOYSA-N
MW527.67 g/mol
LogP5.79
Rot. Bonds11

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

2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid (PubChem CID 137003839) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid
PubChem CID137003839
Molecular FormulaC32H37N3O4
Molecular Weight527.67 g/mol
Exact Mass527.28
IUPAC Name2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid
SMILESCCOc1ccc(-c2ccc(CCCc3nn(Cc4ccc(C(C)(C)C)cc4)c(=O)[nH]3)cc2)cc1CC(=O)O
InChIInChI=1S/C32H37N3O4/c1-5-39-28-18-15-25(19-26(28)20-30(36)37)24-13-9-22(10-14-24)7-6-8-29-33-31(38)35(34-29)21-23-11-16-27(17-12-23)32(2,3)4/h9-19H,5-8,20-21H2,1-4H3,(H,36,37)(H,33,34,38)
InChIKeyVMBQIERCDPGZMS-UHFFFAOYSA-N
XLogP5.79
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]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

Related Compounds

2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid
CID 155543520
3-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid
CID 71736712
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
2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid
CID 91663316
acetic acid;2-[(4-methylphenyl)methyl]-5-[3-(4-propan-2-yloxyphenyl)propyl]-4H-1,2,4-triazol-3-one
CID 143273738
2-[5-[4-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetic acid
CID 171563103
2-[2-ethoxy-5-[4-[3-[4-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid
CID 121459741
1-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]cyclopropane-1-carbonitrile
CID 71736066
methyl 2-[4-[3-[1-[(3,4-dimethylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate
CID 135992968
2-[5-[4-[3-[4-(2,5-difluorophenyl)-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid
CID 121459714
2-[2-butoxy-5-[4-[4-[(4-tert-butylphenyl)methylcarbamoyl-ethylamino]-4-iminobutyl]phenyl]phenyl]acetic acid
CID 129090714
2-[2-ethoxy-5-(2-methylbutan-2-yl)phenyl]acetic acid
CID 4992587

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid?
The IUPAC name of 2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid (CID 137003839) is 2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid.
What is the SMILES notation for 2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid?
The canonical SMILES for 2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid is CCOc1ccc(-c2ccc(CCCc3nn(Cc4ccc(C(C)(C)C)cc4)c(=O)[nH]3)cc2)cc1CC(=O)O.
What is the InChIKey of 2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid?
The InChIKey is VMBQIERCDPGZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4/c1-5-39-28-18-15-25(19-26(28)20-30(36)37)24-13-9-22(10-14-24)7-6-8-29-33-31(38)35(34-29)21-23-11-16-27(17-12-23)32(2,3)4/h9-19H,5-8,20-21H2,1-4H3,(H,36,37)(H,33,34,38).
What are the key properties of 2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid?
2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid has a molecular weight of 527.67 g/mol, XLogP of 5.79, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid is sourced from PubChem (CID 137003839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).