N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide

C22H22ClN7O3 — CID 135718657

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide (PubChem CID 135718657) has the molecular formula C22H22ClN7O3 and a molecular weight of 467.92 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
• PubChem CID: 135718657
• Molecular Formula: C22H22ClN7O3
• Molecular Weight: 467.92 g/mol
• Exact Mass: 467.15
• IUPAC Name: N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
• SMILES: COCCN(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C22H22ClN7O3/c1-33-9-8-29(11-20-26-17-5-3-2-4-16(17)22(32)28-20)12-21(31)27-18-10-15(23)6-7-19(18)30-14-24-13-25-30/h2-7,10,13-14H,8-9,11-12H2,1H3,(H,27,31)(H,26,28,32)
• InChIKey: SZFPNRWEOPEYLA-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 118.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.92
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide (CID 135718657) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide.

What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide is COCCN(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)Cc1nc2ccccc2c(=O)[nH]1.

What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

The InChIKey is SZFPNRWEOPEYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O3/c1-33-9-8-29(11-20-26-17-5-3-2-4-16(17)22(32)28-20)12-21(31)27-18-10-15(23)6-7-19(18)30-14-24-13-25-30/h2-7,10,13-14H,8-9,11-12H2,1H3,(H,27,31)(H,26,28,32).

What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide has a molecular weight of 467.92 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide is sourced from PubChem (CID 135718657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).