1-[4-(4-chloro-2-ethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine;3-fluorobenzaldehyde

C27H35ClFN5O — CID 143079453

About 1-[4-(4-chloro-2-ethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine;3-fluorobenzaldehyde

1-[4-(4-chloro-2-ethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine;3-fluorobenzaldehyde (PubChem CID 143079453) has the molecular formula C27H35ClFN5O and a molecular weight of 500.06 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-ethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine;3-fluorobenzaldehyde.

Molecular Properties

• Compound Name: 1-[4-(4-chloro-2-ethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine;3-fluorobenzaldehyde
• PubChem CID: 143079453
• Molecular Formula: C27H35ClFN5O
• Molecular Weight: 500.06 g/mol
• Exact Mass: 499.25
• IUPAC Name: 1-[4-(4-chloro-2-ethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine;3-fluorobenzaldehyde
• SMILES: CCc1cc(Cl)ccc1-n1c(CC2CCN(C)CC2)nnc1CN(C)C.O=Cc1cccc(F)c1
• InChI: InChI=1S/C20H30ClN5.C7H5FO/c1-5-16-13-17(21)6-7-18(16)26-19(22-23-20(26)14-24(2)3)12-15-8-10-25(4)11-9-15;8-7-3-1-2-6(4-7)5-9/h6-7,13,15H,5,8-12,14H2,1-4H3;1-5H
• InChIKey: NXDHEOOLHCJIAM-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 54.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.06
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-ethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine;3-fluorobenzaldehyde?

The IUPAC name of 1-[4-(4-chloro-2-ethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine;3-fluorobenzaldehyde (CID 143079453) is 1-[4-(4-chloro-2-ethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine;3-fluorobenzaldehyde.

What is the SMILES notation for 1-[4-(4-chloro-2-ethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine;3-fluorobenzaldehyde?

The canonical SMILES for 1-[4-(4-chloro-2-ethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine;3-fluorobenzaldehyde is CCc1cc(Cl)ccc1-n1c(CC2CCN(C)CC2)nnc1CN(C)C.O=Cc1cccc(F)c1.

What is the InChIKey of 1-[4-(4-chloro-2-ethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine;3-fluorobenzaldehyde?

The InChIKey is NXDHEOOLHCJIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN5.C7H5FO/c1-5-16-13-17(21)6-7-18(16)26-19(22-23-20(26)14-24(2)3)12-15-8-10-25(4)11-9-15;8-7-3-1-2-6(4-7)5-9/h6-7,13,15H,5,8-12,14H2,1-4H3;1-5H.

What are the key properties of 1-[4-(4-chloro-2-ethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine;3-fluorobenzaldehyde?

1-[4-(4-chloro-2-ethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine;3-fluorobenzaldehyde has a molecular weight of 500.06 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chloro-2-ethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine;3-fluorobenzaldehyde is sourced from PubChem (CID 143079453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).