4-[4-[(2R)-butan-2-yl]phenyl]-1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C29H28F3N5O2S — CID 98405846

About 4-[4-[(2R)-butan-2-yl]phenyl]-1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-[4-[(2R)-butan-2-yl]phenyl]-1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 98405846) has the molecular formula C29H28F3N5O2S and a molecular weight of 567.64 g/mol. Its IUPAC name is 4-[4-[(2R)-butan-2-yl]phenyl]-1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-[4-[(2R)-butan-2-yl]phenyl]-1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 98405846
• Molecular Formula: C29H28F3N5O2S
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.19
• IUPAC Name: 4-[4-[(2R)-butan-2-yl]phenyl]-1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CC[C@@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)c4cc(C)n(CC(F)(F)F)c4C)nnc23)cc1
• InChI: InChI=1S/C29H28F3N5O2S/c1-5-17(2)20-10-12-21(13-11-20)36-26(39)22-8-6-7-9-24(22)37-27(36)33-34-28(37)40-15-25(38)23-14-18(3)35(19(23)4)16-29(30,31)32/h6-14,17H,5,15-16H2,1-4H3/t17-/m1/s1
• InChIKey: YALZYEPZDIFZKR-QGZVFWFLSA-N
• XLogP: 6.50
• TPSA: 74.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-butan-2-yl]phenyl]-1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 4-[4-[(2R)-butan-2-yl]phenyl]-1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 98405846) is 4-[4-[(2R)-butan-2-yl]phenyl]-1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 4-[4-[(2R)-butan-2-yl]phenyl]-1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 4-[4-[(2R)-butan-2-yl]phenyl]-1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC[C@@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)c4cc(C)n(CC(F)(F)F)c4C)nnc23)cc1.

What is the InChIKey of 4-[4-[(2R)-butan-2-yl]phenyl]-1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is YALZYEPZDIFZKR-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H28F3N5O2S/c1-5-17(2)20-10-12-21(13-11-20)36-26(39)22-8-6-7-9-24(22)37-27(36)33-34-28(37)40-15-25(38)23-14-18(3)35(19(23)4)16-29(30,31)32/h6-14,17H,5,15-16H2,1-4H3/t17-/m1/s1.

What are the key properties of 4-[4-[(2R)-butan-2-yl]phenyl]-1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

4-[4-[(2R)-butan-2-yl]phenyl]-1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 567.64 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2R)-butan-2-yl]phenyl]-1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 98405846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).