5-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol

C22H28N4O — CID 124800402

IUPAC5-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol
SMILESCc1cccc(Cn2nc(CNCCCCCO)c(-c3ccccc3)n2)c1
InChIInChI=1S/C22H28N4O/c1-18-9-8-10-19(15-18)17-26-24-21(16-23-13-6-3-7-14-27)22(25-26)20-11-4-2-5-12-20/h2,4-5,8-12,15,23,27H,3,6-7,13-14,16-17H2,1H3
InChIKeyUBWKHKCXOWSMIW-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.55
Rot. Bonds10

About 5-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol

5-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol (PubChem CID 124800402) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 5-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol.

Molecular Properties

Compound Name5-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol
PubChem CID124800402
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name5-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol
SMILESCc1cccc(Cn2nc(CNCCCCCO)c(-c3ccccc3)n2)c1
InChIInChI=1S/C22H28N4O/c1-18-9-8-10-19(15-18)17-26-24-21(16-23-13-6-3-7-14-27)22(25-26)20-11-4-2-5-12-20/h2,4-5,8-12,15,23,27H,3,6-7,13-14,16-17H2,1H3
InChIKeyUBWKHKCXOWSMIW-UHFFFAOYSA-N
XLogP3.55
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol 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-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol
CID 124787682
N-methyl-N'-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
CID 125114510
N',N'-dibutyl-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
CID 125114768
N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine
CID 124800161
4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124787503
(2S)-1-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]propan-2-ol
CID 124801639
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
CID 124826431
2-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]ethanol
CID 124811393
2-(1H-indol-3-yl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 125115155
N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 125115087
4-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124787438
3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine
CID 124822323

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol?
The IUPAC name of 5-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol (CID 124800402) is 5-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol.
What is the SMILES notation for 5-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol?
The canonical SMILES for 5-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol is Cc1cccc(Cn2nc(CNCCCCCO)c(-c3ccccc3)n2)c1.
What is the InChIKey of 5-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol?
The InChIKey is UBWKHKCXOWSMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-18-9-8-10-19(15-18)17-26-24-21(16-23-13-6-3-7-14-27)22(25-26)20-11-4-2-5-12-20/h2,4-5,8-12,15,23,27H,3,6-7,13-14,16-17H2,1H3.
What are the key properties of 5-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol?
5-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol has a molecular weight of 364.49 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol is sourced from PubChem (CID 124800402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).