2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[6-[[4-(4-methoxyphenyl)phenyl]sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one

C43H46N4O4S — CID 162221997

About 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[6-[[4-(4-methoxyphenyl)phenyl]sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one

2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[6-[[4-(4-methoxyphenyl)phenyl]sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one (PubChem CID 162221997) has the molecular formula C43H46N4O4S and a molecular weight of 714.93 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[6-[[4-(4-methoxyphenyl)phenyl]sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[6-[[4-(4-methoxyphenyl)phenyl]sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one
• PubChem CID: 162221997
• Molecular Formula: C43H46N4O4S
• Molecular Weight: 714.93 g/mol
• Exact Mass: 714.32
• IUPAC Name: 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[6-[[4-(4-methoxyphenyl)phenyl]sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one
• SMILES: CCn1c(CCCc2ccc(-c3cccc(CS(=O)(=O)c4ccc(-c5ccc(OC)cc5)cc4)n3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
• InChI: InChI=1S/C43H46N4O4S/c1-6-46-41(45-47(42(46)48)29-32-15-23-36(24-16-32)43(2,3)4)12-7-9-31-13-17-35(18-14-31)40-11-8-10-37(44-40)30-52(49,50)39-27-21-34(22-28-39)33-19-25-38(51-5)26-20-33/h8,10-11,13-28H,6-7,9,12,29-30H2,1-5H3
• InChIKey: ZUGCOKWZCCWCOL-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 96.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.93
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[6-[[4-(4-methoxyphenyl)phenyl]sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[6-[[4-(4-methoxyphenyl)phenyl]sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one (CID 162221997) is 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[6-[[4-(4-methoxyphenyl)phenyl]sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[6-[[4-(4-methoxyphenyl)phenyl]sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[6-[[4-(4-methoxyphenyl)phenyl]sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one is CCn1c(CCCc2ccc(-c3cccc(CS(=O)(=O)c4ccc(-c5ccc(OC)cc5)cc4)n3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O.

What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[6-[[4-(4-methoxyphenyl)phenyl]sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one?

The InChIKey is ZUGCOKWZCCWCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N4O4S/c1-6-46-41(45-47(42(46)48)29-32-15-23-36(24-16-32)43(2,3)4)12-7-9-31-13-17-35(18-14-31)40-11-8-10-37(44-40)30-52(49,50)39-27-21-34(22-28-39)33-19-25-38(51-5)26-20-33/h8,10-11,13-28H,6-7,9,12,29-30H2,1-5H3.

What are the key properties of 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[6-[[4-(4-methoxyphenyl)phenyl]sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one?

2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[6-[[4-(4-methoxyphenyl)phenyl]sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one has a molecular weight of 714.93 g/mol, XLogP of 8.30, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[6-[[4-(4-methoxyphenyl)phenyl]sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 162221997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).