N-[2-[4-ethyl-5-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide

C23H23FN6O2S — CID 135477445

About N-[2-[4-ethyl-5-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide

N-[2-[4-ethyl-5-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide (PubChem CID 135477445) has the molecular formula C23H23FN6O2S and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[2-[4-ethyl-5-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[4-ethyl-5-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
• PubChem CID: 135477445
• Molecular Formula: C23H23FN6O2S
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.16
• IUPAC Name: N-[2-[4-ethyl-5-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
• SMILES: CCn1c(CCNC(=O)c2ccccc2F)nnc1SC(C)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C23H23FN6O2S/c1-3-30-19(12-13-25-21(31)15-8-4-6-10-17(15)24)28-29-23(30)33-14(2)20-26-18-11-7-5-9-16(18)22(32)27-20/h4-11,14H,3,12-13H2,1-2H3,(H,25,31)(H,26,27,32)
• InChIKey: DQTOTBXGQIILBT-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-ethyl-5-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?

The IUPAC name of N-[2-[4-ethyl-5-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide (CID 135477445) is N-[2-[4-ethyl-5-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide.

What is the SMILES notation for N-[2-[4-ethyl-5-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?

The canonical SMILES for N-[2-[4-ethyl-5-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide is CCn1c(CCNC(=O)c2ccccc2F)nnc1SC(C)c1nc2ccccc2c(=O)[nH]1.

What is the InChIKey of N-[2-[4-ethyl-5-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?

The InChIKey is DQTOTBXGQIILBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2S/c1-3-30-19(12-13-25-21(31)15-8-4-6-10-17(15)24)28-29-23(30)33-14(2)20-26-18-11-7-5-9-16(18)22(32)27-20/h4-11,14H,3,12-13H2,1-2H3,(H,25,31)(H,26,27,32).

What are the key properties of N-[2-[4-ethyl-5-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?

N-[2-[4-ethyl-5-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide has a molecular weight of 466.54 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-ethyl-5-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 135477445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).