[5-(3-phenoxypropyl)-1-phenyltriazol-4-yl]methanamine

C18H20N4O — CID 94939895

IUPAC[5-(3-phenoxypropyl)-1-phenyltriazol-4-yl]methanamine
SMILESNCc1nnn(-c2ccccc2)c1CCCOc1ccccc1
InChIInChI=1S/C18H20N4O/c19-14-17-18(12-7-13-23-16-10-5-2-6-11-16)22(21-20-17)15-8-3-1-4-9-15/h1-6,8-11H,7,12-14,19H2
InChIKeyLJFKAAHCNZTAOL-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.74
Rot. Bonds7

About [5-(3-phenoxypropyl)-1-phenyltriazol-4-yl]methanamine

[5-(3-phenoxypropyl)-1-phenyltriazol-4-yl]methanamine (PubChem CID 94939895) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is [5-(3-phenoxypropyl)-1-phenyltriazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-(3-phenoxypropyl)-1-phenyltriazol-4-yl]methanamine
PubChem CID94939895
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name[5-(3-phenoxypropyl)-1-phenyltriazol-4-yl]methanamine
SMILESNCc1nnn(-c2ccccc2)c1CCCOc1ccccc1
InChIInChI=1S/C18H20N4O/c19-14-17-18(12-7-13-23-16-10-5-2-6-11-16)22(21-20-17)15-8-3-1-4-9-15/h1-6,8-11H,7,12-14,19H2
InChIKeyLJFKAAHCNZTAOL-UHFFFAOYSA-N
XLogP2.74
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-(3-phenoxypropyl)-1-phenyltriazol-4-yl]methanamine with MolForge

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

Launch Full Analysis

Related Compounds

(5-butyl-1-phenyltriazol-4-yl)methanamine
CID 82200262
[1-(4-phenoxyphenyl)-5-propyltriazol-4-yl]methanamine
CID 94938513
[5-[2-(4-methylphenyl)ethyl]-1-phenyltriazol-4-yl]methanamine
CID 82200300
[5-ethyl-1-(4-phenoxyphenyl)triazol-4-yl]methanamine
CID 82198492
[5-butyl-1-(4-methoxyphenyl)triazol-4-yl]methanamine
CID 82196254
[5-(2-methylpropyl)-1-(4-phenoxybutyl)triazol-4-yl]methanamine
CID 82209707
[1-(3-bromophenyl)-5-butyltriazol-4-yl]methanamine
CID 94937588
[5-butyl-1-(4-tert-butylphenyl)triazol-4-yl]methanamine
CID 82198141
(5-methyl-1-phenyltriazol-4-yl)methanamine;dihydrochloride
CID 154878745
[5-(phenoxymethyl)-1-propan-2-yltriazol-4-yl]methanamine
CID 82207066
[5-butyl-1-(4-piperidin-1-ylphenyl)triazol-4-yl]methanamine
CID 94939043
[1-(3-phenoxypropyl)-5-pyridin-4-yltriazol-4-yl]methanamine
CID 94945102

Frequently Asked Questions

What is the IUPAC name of [5-(3-phenoxypropyl)-1-phenyltriazol-4-yl]methanamine?
The IUPAC name of [5-(3-phenoxypropyl)-1-phenyltriazol-4-yl]methanamine (CID 94939895) is [5-(3-phenoxypropyl)-1-phenyltriazol-4-yl]methanamine.
What is the SMILES notation for [5-(3-phenoxypropyl)-1-phenyltriazol-4-yl]methanamine?
The canonical SMILES for [5-(3-phenoxypropyl)-1-phenyltriazol-4-yl]methanamine is NCc1nnn(-c2ccccc2)c1CCCOc1ccccc1.
What is the InChIKey of [5-(3-phenoxypropyl)-1-phenyltriazol-4-yl]methanamine?
The InChIKey is LJFKAAHCNZTAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c19-14-17-18(12-7-13-23-16-10-5-2-6-11-16)22(21-20-17)15-8-3-1-4-9-15/h1-6,8-11H,7,12-14,19H2.
What are the key properties of [5-(3-phenoxypropyl)-1-phenyltriazol-4-yl]methanamine?
[5-(3-phenoxypropyl)-1-phenyltriazol-4-yl]methanamine has a molecular weight of 308.38 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-phenoxypropyl)-1-phenyltriazol-4-yl]methanamine is sourced from PubChem (CID 94939895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).