1-[(3,4-difluoro-N-methylanilino)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C19H17F2N5O — CID 86831675

About 1-[(3,4-difluoro-N-methylanilino)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[(3,4-difluoro-N-methylanilino)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 86831675) has the molecular formula C19H17F2N5O and a molecular weight of 369.38 g/mol. Its IUPAC name is 1-[(3,4-difluoro-N-methylanilino)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 1-[(3,4-difluoro-N-methylanilino)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 86831675
• Molecular Formula: C19H17F2N5O
• Molecular Weight: 369.38 g/mol
• Exact Mass: 369.14
• IUPAC Name: 1-[(3,4-difluoro-N-methylanilino)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: Cc1ccc2c(c1)c(=O)n(C)c1nnc(CN(C)c3ccc(F)c(F)c3)n21
• InChI: InChI=1S/C19H17F2N5O/c1-11-4-7-16-13(8-11)18(27)25(3)19-23-22-17(26(16)19)10-24(2)12-5-6-14(20)15(21)9-12/h4-9H,10H2,1-3H3
• InChIKey: ORPQUCPCPVFBAM-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 55.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.38
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluoro-N-methylanilino)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 1-[(3,4-difluoro-N-methylanilino)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 86831675) is 1-[(3,4-difluoro-N-methylanilino)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 1-[(3,4-difluoro-N-methylanilino)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 1-[(3,4-difluoro-N-methylanilino)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc2c(c1)c(=O)n(C)c1nnc(CN(C)c3ccc(F)c(F)c3)n21.

What is the InChIKey of 1-[(3,4-difluoro-N-methylanilino)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is ORPQUCPCPVFBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O/c1-11-4-7-16-13(8-11)18(27)25(3)19-23-22-17(26(16)19)10-24(2)12-5-6-14(20)15(21)9-12/h4-9H,10H2,1-3H3.

What are the key properties of 1-[(3,4-difluoro-N-methylanilino)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

1-[(3,4-difluoro-N-methylanilino)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 369.38 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluoro-N-methylanilino)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 86831675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).