8-chloro-3-cyclohexyl-5-[4-[(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline

C27H30ClFN6 — CID 42865037

About 8-chloro-3-cyclohexyl-5-[4-[(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline

8-chloro-3-cyclohexyl-5-[4-[(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline (PubChem CID 42865037) has the molecular formula C27H30ClFN6 and a molecular weight of 493.03 g/mol. Its IUPAC name is 8-chloro-3-cyclohexyl-5-[4-[(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline.

Molecular Properties

• Compound Name: 8-chloro-3-cyclohexyl-5-[4-[(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
• PubChem CID: 42865037
• Molecular Formula: C27H30ClFN6
• Molecular Weight: 493.03 g/mol
• Exact Mass: 492.22
• IUPAC Name: 8-chloro-3-cyclohexyl-5-[4-[(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
• SMILES: CC1CN(c2nc3cc(Cl)ccc3c3nnc(C4CCCCC4)n23)CCN1Cc1cccc(F)c1
• InChI: InChI=1S/C27H30ClFN6/c1-18-16-34(13-12-33(18)17-19-6-5-9-22(29)14-19)27-30-24-15-21(28)10-11-23(24)26-32-31-25(35(26)27)20-7-3-2-4-8-20/h5-6,9-11,14-15,18,20H,2-4,7-8,12-13,16-17H2,1H3
• InChIKey: PMPOPIOOXMLMKY-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 49.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.03
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-cyclohexyl-5-[4-[(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?

The IUPAC name of 8-chloro-3-cyclohexyl-5-[4-[(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline (CID 42865037) is 8-chloro-3-cyclohexyl-5-[4-[(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline.

What is the SMILES notation for 8-chloro-3-cyclohexyl-5-[4-[(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?

The canonical SMILES for 8-chloro-3-cyclohexyl-5-[4-[(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline is CC1CN(c2nc3cc(Cl)ccc3c3nnc(C4CCCCC4)n23)CCN1Cc1cccc(F)c1.

What is the InChIKey of 8-chloro-3-cyclohexyl-5-[4-[(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?

The InChIKey is PMPOPIOOXMLMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6/c1-18-16-34(13-12-33(18)17-19-6-5-9-22(29)14-19)27-30-24-15-21(28)10-11-23(24)26-32-31-25(35(26)27)20-7-3-2-4-8-20/h5-6,9-11,14-15,18,20H,2-4,7-8,12-13,16-17H2,1H3.

What are the key properties of 8-chloro-3-cyclohexyl-5-[4-[(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?

8-chloro-3-cyclohexyl-5-[4-[(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline has a molecular weight of 493.03 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-3-cyclohexyl-5-[4-[(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline is sourced from PubChem (CID 42865037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).