2-(4-chlorophenyl)-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]ethanamine

C18H19ClN4 — CID 124806285

IUPAC2-(4-chlorophenyl)-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]ethanamine
SMILESCn1nc(CNCCc2ccc(Cl)cc2)c(-c2ccccc2)n1
InChIInChI=1S/C18H19ClN4/c1-23-21-17(18(22-23)15-5-3-2-4-6-15)13-20-12-11-14-7-9-16(19)10-8-14/h2-10,20H,11-13H2,1H3
InChIKeyABKYUMSHULUMIG-UHFFFAOYSA-N
MW326.83 g/mol
LogP3.47
Rot. Bonds6

About 2-(4-chlorophenyl)-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]ethanamine

2-(4-chlorophenyl)-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]ethanamine (PubChem CID 124806285) has the molecular formula C18H19ClN4 and a molecular weight of 326.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]ethanamine
PubChem CID124806285
Molecular FormulaC18H19ClN4
Molecular Weight326.83 g/mol
Exact Mass326.13
IUPAC Name2-(4-chlorophenyl)-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]ethanamine
SMILESCn1nc(CNCCc2ccc(Cl)cc2)c(-c2ccccc2)n1
InChIInChI=1S/C18H19ClN4/c1-23-21-17(18(22-23)15-5-3-2-4-6-15)13-20-12-11-14-7-9-16(19)10-8-14/h2-10,20H,11-13H2,1H3
InChIKeyABKYUMSHULUMIG-UHFFFAOYSA-N
XLogP3.47
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenyl)-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-(4-chlorophenyl)-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]ethanamine (CID 124806285) is 2-(4-chlorophenyl)-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-(4-chlorophenyl)-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]ethanamine is Cn1nc(CNCCc2ccc(Cl)cc2)c(-c2ccccc2)n1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]ethanamine?
The InChIKey is ABKYUMSHULUMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4/c1-23-21-17(18(22-23)15-5-3-2-4-6-15)13-20-12-11-14-7-9-16(19)10-8-14/h2-10,20H,11-13H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]ethanamine?
2-(4-chlorophenyl)-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]ethanamine has a molecular weight of 326.83 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 124806285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).