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

C37H43N5O5S — CID 159861746

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

2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[5-methoxy-6-[(6-methoxy-3-pyridinyl)sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one (PubChem CID 159861746) has the molecular formula C37H43N5O5S and a molecular weight of 669.85 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[5-methoxy-6-[(6-methoxy-3-pyridinyl)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-[5-methoxy-6-[(6-methoxy-3-pyridinyl)sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one
• PubChem CID: 159861746
• Molecular Formula: C37H43N5O5S
• Molecular Weight: 669.85 g/mol
• Exact Mass: 669.30
• IUPAC Name: 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[5-methoxy-6-[(6-methoxy-3-pyridinyl)sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one
• SMILES: CCn1c(CCCc2ccc(-c3ccc(OC)c(CS(=O)(=O)c4ccc(OC)nc4)n3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
• InChI: InChI=1S/C37H43N5O5S/c1-7-41-34(40-42(36(41)43)24-27-13-17-29(18-14-27)37(2,3)4)10-8-9-26-11-15-28(16-12-26)31-20-21-33(46-5)32(39-31)25-48(44,45)30-19-22-35(47-6)38-23-30/h11-23H,7-10,24-25H2,1-6H3
• InChIKey: NRFRSUQSNQJLDD-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 118.20 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.85
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[5-methoxy-6-[(6-methoxy-3-pyridinyl)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-[5-methoxy-6-[(6-methoxy-3-pyridinyl)sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one (CID 159861746) is 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[5-methoxy-6-[(6-methoxy-3-pyridinyl)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-[5-methoxy-6-[(6-methoxy-3-pyridinyl)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-[5-methoxy-6-[(6-methoxy-3-pyridinyl)sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one is CCn1c(CCCc2ccc(-c3ccc(OC)c(CS(=O)(=O)c4ccc(OC)nc4)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-[5-methoxy-6-[(6-methoxy-3-pyridinyl)sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one?

The InChIKey is NRFRSUQSNQJLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O5S/c1-7-41-34(40-42(36(41)43)24-27-13-17-29(18-14-27)37(2,3)4)10-8-9-26-11-15-28(16-12-26)31-20-21-33(46-5)32(39-31)25-48(44,45)30-19-22-35(47-6)38-23-30/h11-23H,7-10,24-25H2,1-6H3.

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

2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[5-methoxy-6-[(6-methoxy-3-pyridinyl)sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one has a molecular weight of 669.85 g/mol, XLogP of 6.03, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[5-methoxy-6-[(6-methoxy-3-pyridinyl)sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 159861746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).