2-[4-[4-[2-(1-benzyltriazol-4-yl)ethyl]phenyl]phenyl]-2-methylpropanoic acid

C27H27N3O2 — CID 90047737

IUPAC2-[4-[4-[2-(1-benzyltriazol-4-yl)ethyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(-c2ccc(CCc3cn(Cc4ccccc4)nn3)cc2)cc1
InChIInChI=1S/C27H27N3O2/c1-27(2,26(31)32)24-15-13-23(14-16-24)22-11-8-20(9-12-22)10-17-25-19-30(29-28-25)18-21-6-4-3-5-7-21/h3-9,11-16,19H,10,17-18H2,1-2H3,(H,31,32)
InChIKeyPYBIPDQDYOERDG-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.14
Rot. Bonds8

About 2-[4-[4-[2-(1-benzyltriazol-4-yl)ethyl]phenyl]phenyl]-2-methylpropanoic acid

2-[4-[4-[2-(1-benzyltriazol-4-yl)ethyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 90047737) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[4-[4-[2-(1-benzyltriazol-4-yl)ethyl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-[2-(1-benzyltriazol-4-yl)ethyl]phenyl]phenyl]-2-methylpropanoic acid
PubChem CID90047737
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name2-[4-[4-[2-(1-benzyltriazol-4-yl)ethyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(-c2ccc(CCc3cn(Cc4ccccc4)nn3)cc2)cc1
InChIInChI=1S/C27H27N3O2/c1-27(2,26(31)32)24-15-13-23(14-16-24)22-11-8-20(9-12-22)10-17-25-19-30(29-28-25)18-21-6-4-3-5-7-21/h3-9,11-16,19H,10,17-18H2,1-2H3,(H,31,32)
InChIKeyPYBIPDQDYOERDG-UHFFFAOYSA-N
XLogP5.14
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-(2-phenylethyl)triazole
CID 56666792
1-benzyl-4-[2-(4-propylphenyl)ethyl]triazole
CID 112717132
1-benzyl-4-[2-(3,4-difluorophenyl)ethyl]triazole
CID 112719016
4-(bromomethyl)-1-[(4-phenylphenyl)methyl]triazole
CID 62399723
4-[2-(4-tert-butylphenyl)ethyl]-1-ethyltriazole
CID 112718137
2-[2-(1-benzyltriazol-4-yl)ethyl]pyridine
CID 112718307
2-(1-benzyltriazol-4-yl)ethanamine
CID 83638080
1-benzyl-4-pentyltriazole
CID 71590860
2-[4-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]phenyl]benzoic acid
CID 166385432
1,4-dibenzyltriazole
CID 56663361
1-dodecyl-4-(2-phenylethyl)triazole
CID 56666794
3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 107460775

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(1-benzyltriazol-4-yl)ethyl]phenyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[2-(1-benzyltriazol-4-yl)ethyl]phenyl]phenyl]-2-methylpropanoic acid (CID 90047737) is 2-[4-[4-[2-(1-benzyltriazol-4-yl)ethyl]phenyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[2-(1-benzyltriazol-4-yl)ethyl]phenyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[2-(1-benzyltriazol-4-yl)ethyl]phenyl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(-c2ccc(CCc3cn(Cc4ccccc4)nn3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[2-(1-benzyltriazol-4-yl)ethyl]phenyl]phenyl]-2-methylpropanoic acid?
The InChIKey is PYBIPDQDYOERDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-27(2,26(31)32)24-15-13-23(14-16-24)22-11-8-20(9-12-22)10-17-25-19-30(29-28-25)18-21-6-4-3-5-7-21/h3-9,11-16,19H,10,17-18H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-[4-[2-(1-benzyltriazol-4-yl)ethyl]phenyl]phenyl]-2-methylpropanoic acid?
2-[4-[4-[2-(1-benzyltriazol-4-yl)ethyl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 425.53 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(1-benzyltriazol-4-yl)ethyl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 90047737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).