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

C43H46N4O3S — CID 160624744

About 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[6-[[4-(4-methylphenyl)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-methylphenyl)phenyl]sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one (PubChem CID 160624744) has the molecular formula C43H46N4O3S and a molecular weight of 698.93 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[6-[[4-(4-methylphenyl)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-methylphenyl)phenyl]sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one
• PubChem CID: 160624744
• Molecular Formula: C43H46N4O3S
• Molecular Weight: 698.93 g/mol
• Exact Mass: 698.33
• IUPAC Name: 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[6-[[4-(4-methylphenyl)phenyl]sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one
• SMILES: CCn1c(CCCc2ccc(-c3cccc(CS(=O)(=O)c4ccc(-c5ccc(C)cc5)cc4)n3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
• InChI: InChI=1S/C43H46N4O3S/c1-6-46-41(45-47(42(46)48)29-33-17-25-37(26-18-33)43(3,4)5)12-7-9-32-15-21-36(22-16-32)40-11-8-10-38(44-40)30-51(49,50)39-27-23-35(24-28-39)34-19-13-31(2)14-20-34/h8,10-11,13-28H,6-7,9,12,29-30H2,1-5H3
• InChIKey: RHDOKNFWUYENEG-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 86.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.93
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[6-[[4-(4-methylphenyl)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-methylphenyl)phenyl]sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one (CID 160624744) is 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[6-[[4-(4-methylphenyl)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-methylphenyl)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-methylphenyl)phenyl]sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one is CCn1c(CCCc2ccc(-c3cccc(CS(=O)(=O)c4ccc(-c5ccc(C)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-methylphenyl)phenyl]sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one?

The InChIKey is RHDOKNFWUYENEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N4O3S/c1-6-46-41(45-47(42(46)48)29-33-17-25-37(26-18-33)43(3,4)5)12-7-9-32-15-21-36(22-16-32)40-11-8-10-38(44-40)30-51(49,50)39-27-23-35(24-28-39)34-19-13-31(2)14-20-34/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-methylphenyl)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-methylphenyl)phenyl]sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one has a molecular weight of 698.93 g/mol, XLogP of 8.60, 12 rotatable bonds, 0 hydrogen bond donors, and 7 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-methylphenyl)phenyl]sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 160624744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).