3-(4-chlorophenyl)-5-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline

C25H23ClN6O — CID 42865083

About 3-(4-chlorophenyl)-5-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline

3-(4-chlorophenyl)-5-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline (PubChem CID 42865083) has the molecular formula C25H23ClN6O and a molecular weight of 458.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-5-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
• PubChem CID: 42865083
• Molecular Formula: C25H23ClN6O
• Molecular Weight: 458.95 g/mol
• Exact Mass: 458.16
• IUPAC Name: 3-(4-chlorophenyl)-5-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
• SMILES: Cc1ccc(CN2CCN(c3nc4ccccc4c4nnc(-c5ccc(Cl)cc5)n34)CC2)o1
• InChI: InChI=1S/C25H23ClN6O/c1-17-6-11-20(33-17)16-30-12-14-31(15-13-30)25-27-22-5-3-2-4-21(22)24-29-28-23(32(24)25)18-7-9-19(26)10-8-18/h2-11H,12-16H2,1H3
• InChIKey: OXKGDQIMNTWICN-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 62.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.95
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?

The IUPAC name of 3-(4-chlorophenyl)-5-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline (CID 42865083) is 3-(4-chlorophenyl)-5-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline.

What is the SMILES notation for 3-(4-chlorophenyl)-5-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?

The canonical SMILES for 3-(4-chlorophenyl)-5-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline is Cc1ccc(CN2CCN(c3nc4ccccc4c4nnc(-c5ccc(Cl)cc5)n34)CC2)o1.

What is the InChIKey of 3-(4-chlorophenyl)-5-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?

The InChIKey is OXKGDQIMNTWICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O/c1-17-6-11-20(33-17)16-30-12-14-31(15-13-30)25-27-22-5-3-2-4-21(22)24-29-28-23(32(24)25)18-7-9-19(26)10-8-18/h2-11H,12-16H2,1H3.

What are the key properties of 3-(4-chlorophenyl)-5-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?

3-(4-chlorophenyl)-5-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline has a molecular weight of 458.95 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-5-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline is sourced from PubChem (CID 42865083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).