2-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

C25H20FN5O2S — CID 136963340

About 2-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

2-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 136963340) has the molecular formula C25H20FN5O2S and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
• PubChem CID: 136963340
• Molecular Formula: C25H20FN5O2S
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.13
• IUPAC Name: 2-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
• SMILES: CC(Sc1nnc(COc2ccccc2F)n1-c1ccccc1)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C25H20FN5O2S/c1-16(23-27-20-13-7-5-11-18(20)24(32)28-23)34-25-30-29-22(31(25)17-9-3-2-4-10-17)15-33-21-14-8-6-12-19(21)26/h2-14,16H,15H2,1H3,(H,27,28,32)
• InChIKey: MEJPOTDIDZWFDN-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?

The IUPAC name of 2-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (CID 136963340) is 2-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.

What is the SMILES notation for 2-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?

The canonical SMILES for 2-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is CC(Sc1nnc(COc2ccccc2F)n1-c1ccccc1)c1nc2ccccc2c(=O)[nH]1.

What is the InChIKey of 2-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?

The InChIKey is MEJPOTDIDZWFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O2S/c1-16(23-27-20-13-7-5-11-18(20)24(32)28-23)34-25-30-29-22(31(25)17-9-3-2-4-10-17)15-33-21-14-8-6-12-19(21)26/h2-14,16H,15H2,1H3,(H,27,28,32).

What are the key properties of 2-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?

2-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 473.53 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136963340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).