1-[(3,4-dichlorophenyl)methyl]-N-(3-piperidin-1-ylpropyl)triazol-4-amine

C17H23Cl2N5 — CID 76683783

IUPAC1-[(3,4-dichlorophenyl)methyl]-N-(3-piperidin-1-ylpropyl)triazol-4-amine
SMILESClc1ccc(Cn2cc(NCCCN3CCCCC3)nn2)cc1Cl
InChIInChI=1S/C17H23Cl2N5/c18-15-6-5-14(11-16(15)19)12-24-13-17(21-22-24)20-7-4-10-23-8-2-1-3-9-23/h5-6,11,13,20H,1-4,7-10,12H2
InChIKeyJOVPEUXFXSRMHP-UHFFFAOYSA-N
MW368.31 g/mol
LogP3.92
Rot. Bonds7

About 1-[(3,4-dichlorophenyl)methyl]-N-(3-piperidin-1-ylpropyl)triazol-4-amine

1-[(3,4-dichlorophenyl)methyl]-N-(3-piperidin-1-ylpropyl)triazol-4-amine (PubChem CID 76683783) has the molecular formula C17H23Cl2N5 and a molecular weight of 368.31 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-N-(3-piperidin-1-ylpropyl)triazol-4-amine.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-N-(3-piperidin-1-ylpropyl)triazol-4-amine
PubChem CID76683783
Molecular FormulaC17H23Cl2N5
Molecular Weight368.31 g/mol
Exact Mass367.13
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-N-(3-piperidin-1-ylpropyl)triazol-4-amine
SMILESClc1ccc(Cn2cc(NCCCN3CCCCC3)nn2)cc1Cl
InChIInChI=1S/C17H23Cl2N5/c18-15-6-5-14(11-16(15)19)12-24-13-17(21-22-24)20-7-4-10-23-8-2-1-3-9-23/h5-6,11,13,20H,1-4,7-10,12H2
InChIKeyJOVPEUXFXSRMHP-UHFFFAOYSA-N
XLogP3.92
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 53.92
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 1-[(3,4-dichlorophenyl)methyl]-N-(3-piperidin-1-ylpropyl)triazol-4-amine?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-(3-piperidin-1-ylpropyl)triazol-4-amine (CID 76683783) is 1-[(3,4-dichlorophenyl)methyl]-N-(3-piperidin-1-ylpropyl)triazol-4-amine.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-N-(3-piperidin-1-ylpropyl)triazol-4-amine?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-N-(3-piperidin-1-ylpropyl)triazol-4-amine is Clc1ccc(Cn2cc(NCCCN3CCCCC3)nn2)cc1Cl.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-N-(3-piperidin-1-ylpropyl)triazol-4-amine?
The InChIKey is JOVPEUXFXSRMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2N5/c18-15-6-5-14(11-16(15)19)12-24-13-17(21-22-24)20-7-4-10-23-8-2-1-3-9-23/h5-6,11,13,20H,1-4,7-10,12H2.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-N-(3-piperidin-1-ylpropyl)triazol-4-amine?
1-[(3,4-dichlorophenyl)methyl]-N-(3-piperidin-1-ylpropyl)triazol-4-amine has a molecular weight of 368.31 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-N-(3-piperidin-1-ylpropyl)triazol-4-amine is sourced from PubChem (CID 76683783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).