2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[3-[3-hydroxy-4-(2-oxopropyl)phenyl]phenyl]propyl]-1,2,4-triazol-3-one

C33H39N3O3 — CID 158994371

About 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[3-[3-hydroxy-4-(2-oxopropyl)phenyl]phenyl]propyl]-1,2,4-triazol-3-one

2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[3-[3-hydroxy-4-(2-oxopropyl)phenyl]phenyl]propyl]-1,2,4-triazol-3-one (PubChem CID 158994371) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[3-[3-hydroxy-4-(2-oxopropyl)phenyl]phenyl]propyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[3-[3-hydroxy-4-(2-oxopropyl)phenyl]phenyl]propyl]-1,2,4-triazol-3-one
• PubChem CID: 158994371
• Molecular Formula: C33H39N3O3
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.30
• IUPAC Name: 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[3-[3-hydroxy-4-(2-oxopropyl)phenyl]phenyl]propyl]-1,2,4-triazol-3-one
• SMILES: CCn1c(CCCc2cccc(-c3ccc(CC(C)=O)c(O)c3)c2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
• InChI: InChI=1S/C33H39N3O3/c1-6-35-31(34-36(32(35)39)22-25-13-17-29(18-14-25)33(3,4)5)12-8-10-24-9-7-11-26(20-24)27-15-16-28(19-23(2)37)30(38)21-27/h7,9,11,13-18,20-21,38H,6,8,10,12,19,22H2,1-5H3
• InChIKey: CSGIQVSODNTMQJ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 77.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[3-[3-hydroxy-4-(2-oxopropyl)phenyl]phenyl]propyl]-1,2,4-triazol-3-one (CID 158994371) is 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[3-[3-hydroxy-4-(2-oxopropyl)phenyl]phenyl]propyl]-1,2,4-triazol-3-one.

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

The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[3-[3-hydroxy-4-(2-oxopropyl)phenyl]phenyl]propyl]-1,2,4-triazol-3-one is CCn1c(CCCc2cccc(-c3ccc(CC(C)=O)c(O)c3)c2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O.

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

The InChIKey is CSGIQVSODNTMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3/c1-6-35-31(34-36(32(35)39)22-25-13-17-29(18-14-25)33(3,4)5)12-8-10-24-9-7-11-26(20-24)27-15-16-28(19-23(2)37)30(38)21-27/h7,9,11,13-18,20-21,38H,6,8,10,12,19,22H2,1-5H3.

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

2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[3-[3-hydroxy-4-(2-oxopropyl)phenyl]phenyl]propyl]-1,2,4-triazol-3-one has a molecular weight of 525.69 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[3-[3-hydroxy-4-(2-oxopropyl)phenyl]phenyl]propyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 158994371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).