1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-(4-methylphenyl)propan-2-one

C26H27N5OS — CID 148809497

About 1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-(4-methylphenyl)propan-2-one

1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-(4-methylphenyl)propan-2-one (PubChem CID 148809497) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is 1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-(4-methylphenyl)propan-2-one.

Molecular Properties

• Compound Name: 1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-(4-methylphenyl)propan-2-one
• PubChem CID: 148809497
• Molecular Formula: C26H27N5OS
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.19
• IUPAC Name: 1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-(4-methylphenyl)propan-2-one
• SMILES: Cc1ccc(CC(=O)Cc2cc(-c3ccccc3-c3nn[nH]n3)cnc2SC(C)(C)C)cc1
• InChI: InChI=1S/C26H27N5OS/c1-17-9-11-18(12-10-17)13-21(32)15-19-14-20(16-27-25(19)33-26(2,3)4)22-7-5-6-8-23(22)24-28-30-31-29-24/h5-12,14,16H,13,15H2,1-4H3,(H,28,29,30,31)
• InChIKey: OPPYEAMFQZXZKY-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-(4-methylphenyl)propan-2-one?

The IUPAC name of 1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-(4-methylphenyl)propan-2-one (CID 148809497) is 1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-(4-methylphenyl)propan-2-one.

What is the SMILES notation for 1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-(4-methylphenyl)propan-2-one?

The canonical SMILES for 1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-(4-methylphenyl)propan-2-one is Cc1ccc(CC(=O)Cc2cc(-c3ccccc3-c3nn[nH]n3)cnc2SC(C)(C)C)cc1.

What is the InChIKey of 1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-(4-methylphenyl)propan-2-one?

The InChIKey is OPPYEAMFQZXZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-17-9-11-18(12-10-17)13-21(32)15-19-14-20(16-27-25(19)33-26(2,3)4)22-7-5-6-8-23(22)24-28-30-31-29-24/h5-12,14,16H,13,15H2,1-4H3,(H,28,29,30,31).

What are the key properties of 1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-(4-methylphenyl)propan-2-one?

1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-(4-methylphenyl)propan-2-one has a molecular weight of 457.60 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-(4-methylphenyl)propan-2-one is sourced from PubChem (CID 148809497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).