5-benzyl-3-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)-1,2,4-triazin-6-amine

C24H28ClN5 — CID 19787795

IUPAC5-benzyl-3-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)-1,2,4-triazin-6-amine
SMILESClc1ccc(-c2nnc(NCCCN3CCCCC3)c(Cc3ccccc3)n2)cc1
InChIInChI=1S/C24H28ClN5/c25-21-12-10-20(11-13-21)23-27-22(18-19-8-3-1-4-9-19)24(29-28-23)26-14-7-17-30-15-5-2-6-16-30/h1,3-4,8-13H,2,5-7,14-18H2,(H,26,29)
InChIKeyXGGHTXOAORLRNE-UHFFFAOYSA-N
MW421.98 g/mol
LogP5.07
Rot. Bonds8

About 5-benzyl-3-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)-1,2,4-triazin-6-amine

5-benzyl-3-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)-1,2,4-triazin-6-amine (PubChem CID 19787795) has the molecular formula C24H28ClN5 and a molecular weight of 421.98 g/mol. Its IUPAC name is 5-benzyl-3-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)-1,2,4-triazin-6-amine.

Molecular Properties

Compound Name5-benzyl-3-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)-1,2,4-triazin-6-amine
PubChem CID19787795
Molecular FormulaC24H28ClN5
Molecular Weight421.98 g/mol
Exact Mass421.20
IUPAC Name5-benzyl-3-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)-1,2,4-triazin-6-amine
SMILESClc1ccc(-c2nnc(NCCCN3CCCCC3)c(Cc3ccccc3)n2)cc1
InChIInChI=1S/C24H28ClN5/c25-21-12-10-20(11-13-21)23-27-22(18-19-8-3-1-4-9-19)24(29-28-23)26-14-7-17-30-15-5-2-6-16-30/h1,3-4,8-13H,2,5-7,14-18H2,(H,26,29)
InChIKeyXGGHTXOAORLRNE-UHFFFAOYSA-N
XLogP5.07
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.98
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)-1,2,4-triazin-6-amine?
The IUPAC name of 5-benzyl-3-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)-1,2,4-triazin-6-amine (CID 19787795) is 5-benzyl-3-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)-1,2,4-triazin-6-amine.
What is the SMILES notation for 5-benzyl-3-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)-1,2,4-triazin-6-amine?
The canonical SMILES for 5-benzyl-3-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)-1,2,4-triazin-6-amine is Clc1ccc(-c2nnc(NCCCN3CCCCC3)c(Cc3ccccc3)n2)cc1.
What is the InChIKey of 5-benzyl-3-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)-1,2,4-triazin-6-amine?
The InChIKey is XGGHTXOAORLRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5/c25-21-12-10-20(11-13-21)23-27-22(18-19-8-3-1-4-9-19)24(29-28-23)26-14-7-17-30-15-5-2-6-16-30/h1,3-4,8-13H,2,5-7,14-18H2,(H,26,29).
What are the key properties of 5-benzyl-3-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)-1,2,4-triazin-6-amine?
5-benzyl-3-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)-1,2,4-triazin-6-amine has a molecular weight of 421.98 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)-1,2,4-triazin-6-amine is sourced from PubChem (CID 19787795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).