N-(3,5-dichlorophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide

C21H14Cl2F3N5O2 — CID 50927002

About N-(3,5-dichlorophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide

N-(3,5-dichlorophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (PubChem CID 50927002) has the molecular formula C21H14Cl2F3N5O2 and a molecular weight of 496.28 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,5-dichlorophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
• PubChem CID: 50927002
• Molecular Formula: C21H14Cl2F3N5O2
• Molecular Weight: 496.28 g/mol
• Exact Mass: 495.05
• IUPAC Name: N-(3,5-dichlorophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
• SMILES: Cc1cc2nn(CC(=O)Nc3cc(Cl)cc(Cl)c3)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1
• InChI: InChI=1S/C21H14Cl2F3N5O2/c1-11-6-17-29-30(10-18(32)28-16-8-14(22)7-15(23)9-16)20(33)31(17)19(27-11)12-2-4-13(5-3-12)21(24,25)26/h2-9H,10H2,1H3,(H,28,32)
• InChIKey: KWAIFUQVCZURMD-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.28
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The IUPAC name of N-(3,5-dichlorophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (CID 50927002) is N-(3,5-dichlorophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

What is the SMILES notation for N-(3,5-dichlorophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The canonical SMILES for N-(3,5-dichlorophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is Cc1cc2nn(CC(=O)Nc3cc(Cl)cc(Cl)c3)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1.

What is the InChIKey of N-(3,5-dichlorophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The InChIKey is KWAIFUQVCZURMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F3N5O2/c1-11-6-17-29-30(10-18(32)28-16-8-14(22)7-15(23)9-16)20(33)31(17)19(27-11)12-2-4-13(5-3-12)21(24,25)26/h2-9H,10H2,1H3,(H,28,32).

What are the key properties of N-(3,5-dichlorophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

N-(3,5-dichlorophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide has a molecular weight of 496.28 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dichlorophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 50927002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).