4-(2-methylpropyl)-2-[2-oxo-4-(2-phenylphenyl)butyl]-5-thiophen-2-yl-1,2,4-triazol-3-one

C26H27N3O2S — CID 162123997

IUPAC4-(2-methylpropyl)-2-[2-oxo-4-(2-phenylphenyl)butyl]-5-thiophen-2-yl-1,2,4-triazol-3-one
SMILESCC(C)Cn1c(-c2cccs2)nn(CC(=O)CCc2ccccc2-c2ccccc2)c1=O
InChIInChI=1S/C26H27N3O2S/c1-19(2)17-28-25(24-13-8-16-32-24)27-29(26(28)31)18-22(30)15-14-21-11-6-7-12-23(21)20-9-4-3-5-10-20/h3-13,16,19H,14-15,17-18H2,1-2H3
InChIKeyZHUBTQRLGLETOV-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.30
Rot. Bonds9

About 4-(2-methylpropyl)-2-[2-oxo-4-(2-phenylphenyl)butyl]-5-thiophen-2-yl-1,2,4-triazol-3-one

4-(2-methylpropyl)-2-[2-oxo-4-(2-phenylphenyl)butyl]-5-thiophen-2-yl-1,2,4-triazol-3-one (PubChem CID 162123997) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2-[2-oxo-4-(2-phenylphenyl)butyl]-5-thiophen-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(2-methylpropyl)-2-[2-oxo-4-(2-phenylphenyl)butyl]-5-thiophen-2-yl-1,2,4-triazol-3-one
PubChem CID162123997
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC Name4-(2-methylpropyl)-2-[2-oxo-4-(2-phenylphenyl)butyl]-5-thiophen-2-yl-1,2,4-triazol-3-one
SMILESCC(C)Cn1c(-c2cccs2)nn(CC(=O)CCc2ccccc2-c2ccccc2)c1=O
InChIInChI=1S/C26H27N3O2S/c1-19(2)17-28-25(24-13-8-16-32-24)27-29(26(28)31)18-22(30)15-14-21-11-6-7-12-23(21)20-9-4-3-5-10-20/h3-13,16,19H,14-15,17-18H2,1-2H3
InChIKeyZHUBTQRLGLETOV-UHFFFAOYSA-N
XLogP5.30
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-2-[2-oxo-4-(2-phenylphenyl)butyl]-5-thiophen-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-(2-methylpropyl)-2-[2-oxo-4-(2-phenylphenyl)butyl]-5-thiophen-2-yl-1,2,4-triazol-3-one (CID 162123997) is 4-(2-methylpropyl)-2-[2-oxo-4-(2-phenylphenyl)butyl]-5-thiophen-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(2-methylpropyl)-2-[2-oxo-4-(2-phenylphenyl)butyl]-5-thiophen-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(2-methylpropyl)-2-[2-oxo-4-(2-phenylphenyl)butyl]-5-thiophen-2-yl-1,2,4-triazol-3-one is CC(C)Cn1c(-c2cccs2)nn(CC(=O)CCc2ccccc2-c2ccccc2)c1=O.
What is the InChIKey of 4-(2-methylpropyl)-2-[2-oxo-4-(2-phenylphenyl)butyl]-5-thiophen-2-yl-1,2,4-triazol-3-one?
The InChIKey is ZHUBTQRLGLETOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-19(2)17-28-25(24-13-8-16-32-24)27-29(26(28)31)18-22(30)15-14-21-11-6-7-12-23(21)20-9-4-3-5-10-20/h3-13,16,19H,14-15,17-18H2,1-2H3.
What are the key properties of 4-(2-methylpropyl)-2-[2-oxo-4-(2-phenylphenyl)butyl]-5-thiophen-2-yl-1,2,4-triazol-3-one?
4-(2-methylpropyl)-2-[2-oxo-4-(2-phenylphenyl)butyl]-5-thiophen-2-yl-1,2,4-triazol-3-one has a molecular weight of 445.59 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2-[2-oxo-4-(2-phenylphenyl)butyl]-5-thiophen-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 162123997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).