N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

C19H14ClF2N5O3S — CID 27059700

About N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 27059700) has the molecular formula C19H14ClF2N5O3S and a molecular weight of 465.87 g/mol. Its IUPAC name is N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• PubChem CID: 27059700
• Molecular Formula: C19H14ClF2N5O3S
• Molecular Weight: 465.87 g/mol
• Exact Mass: 465.05
• IUPAC Name: N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• SMILES: Cn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(OC(F)F)c(Cl)c3)nnc12
• InChI: InChI=1S/C19H14ClF2N5O3S/c1-26-16(29)11-4-2-3-5-13(11)27-18(26)24-25-19(27)31-9-15(28)23-10-6-7-14(12(20)8-10)30-17(21)22/h2-8,17H,9H2,1H3,(H,23,28)
• InChIKey: OFOJTTHHQHAGBE-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.87
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 27059700) is N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The canonical SMILES for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is Cn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(OC(F)F)c(Cl)c3)nnc12.

What is the InChIKey of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The InChIKey is OFOJTTHHQHAGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N5O3S/c1-26-16(29)11-4-2-3-5-13(11)27-18(26)24-25-19(27)31-9-15(28)23-10-6-7-14(12(20)8-10)30-17(21)22/h2-8,17H,9H2,1H3,(H,23,28).

What are the key properties of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 465.87 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 27059700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).