1-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C27H25BrN6O2S — CID 136637356

About 1-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 136637356) has the molecular formula C27H25BrN6O2S and a molecular weight of 577.51 g/mol. Its IUPAC name is 1-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 1-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 136637356
• Molecular Formula: C27H25BrN6O2S
• Molecular Weight: 577.51 g/mol
• Exact Mass: 576.09
• IUPAC Name: 1-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: Cc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nnc3[nH]c(=O)c4c(n23)CCCC4)cc1
• InChI: InChI=1S/C27H25BrN6O2S/c1-16-6-8-18(9-7-16)23-14-21(17-10-12-19(28)13-11-17)32-34(23)24(35)15-37-27-31-30-26-29-25(36)20-4-2-3-5-22(20)33(26)27/h6-13,23H,2-5,14-15H2,1H3,(H,29,30,36)
• InChIKey: VQWOEDXGHYGWHD-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 95.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.51
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 1-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 136637356) is 1-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 1-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 1-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nnc3[nH]c(=O)c4c(n23)CCCC4)cc1.

What is the InChIKey of 1-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is VQWOEDXGHYGWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN6O2S/c1-16-6-8-18(9-7-16)23-14-21(17-10-12-19(28)13-11-17)32-34(23)24(35)15-37-27-31-30-26-29-25(36)20-4-2-3-5-22(20)33(26)27/h6-13,23H,2-5,14-15H2,1H3,(H,29,30,36).

What are the key properties of 1-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

1-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 577.51 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 136637356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).