2-[[3-[4-[(2-methyl-3-phenylphenyl)methoxymethyl]triazol-1-yl]phenyl]methylamino]ethanol

C26H28N4O2 — CID 165179512

IUPAC2-[[3-[4-[(2-methyl-3-phenylphenyl)methoxymethyl]triazol-1-yl]phenyl]methylamino]ethanol
SMILESCc1c(COCc2cn(-c3cccc(CNCCO)c3)nn2)cccc1-c1ccccc1
InChIInChI=1S/C26H28N4O2/c1-20-23(10-6-12-26(20)22-8-3-2-4-9-22)18-32-19-24-17-30(29-28-24)25-11-5-7-21(15-25)16-27-13-14-31/h2-12,15,17,27,31H,13-14,16,18-19H2,1H3
InChIKeyBLFQVWVPGWKSOF-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.04
Rot. Bonds10

About 2-[[3-[4-[(2-methyl-3-phenylphenyl)methoxymethyl]triazol-1-yl]phenyl]methylamino]ethanol

2-[[3-[4-[(2-methyl-3-phenylphenyl)methoxymethyl]triazol-1-yl]phenyl]methylamino]ethanol (PubChem CID 165179512) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[[3-[4-[(2-methyl-3-phenylphenyl)methoxymethyl]triazol-1-yl]phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[3-[4-[(2-methyl-3-phenylphenyl)methoxymethyl]triazol-1-yl]phenyl]methylamino]ethanol
PubChem CID165179512
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name2-[[3-[4-[(2-methyl-3-phenylphenyl)methoxymethyl]triazol-1-yl]phenyl]methylamino]ethanol
SMILESCc1c(COCc2cn(-c3cccc(CNCCO)c3)nn2)cccc1-c1ccccc1
InChIInChI=1S/C26H28N4O2/c1-20-23(10-6-12-26(20)22-8-3-2-4-9-22)18-32-19-24-17-30(29-28-24)25-11-5-7-21(15-25)16-27-13-14-31/h2-12,15,17,27,31H,13-14,16,18-19H2,1H3
InChIKeyBLFQVWVPGWKSOF-UHFFFAOYSA-N
XLogP4.04
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[[3-[4-[(2-methyl-3-phenylphenyl)methoxymethyl]triazol-1-yl]phenyl]methylamino]ethanol?
The IUPAC name of 2-[[3-[4-[(2-methyl-3-phenylphenyl)methoxymethyl]triazol-1-yl]phenyl]methylamino]ethanol (CID 165179512) is 2-[[3-[4-[(2-methyl-3-phenylphenyl)methoxymethyl]triazol-1-yl]phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[3-[4-[(2-methyl-3-phenylphenyl)methoxymethyl]triazol-1-yl]phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[3-[4-[(2-methyl-3-phenylphenyl)methoxymethyl]triazol-1-yl]phenyl]methylamino]ethanol is Cc1c(COCc2cn(-c3cccc(CNCCO)c3)nn2)cccc1-c1ccccc1.
What is the InChIKey of 2-[[3-[4-[(2-methyl-3-phenylphenyl)methoxymethyl]triazol-1-yl]phenyl]methylamino]ethanol?
The InChIKey is BLFQVWVPGWKSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-20-23(10-6-12-26(20)22-8-3-2-4-9-22)18-32-19-24-17-30(29-28-24)25-11-5-7-21(15-25)16-27-13-14-31/h2-12,15,17,27,31H,13-14,16,18-19H2,1H3.
What are the key properties of 2-[[3-[4-[(2-methyl-3-phenylphenyl)methoxymethyl]triazol-1-yl]phenyl]methylamino]ethanol?
2-[[3-[4-[(2-methyl-3-phenylphenyl)methoxymethyl]triazol-1-yl]phenyl]methylamino]ethanol has a molecular weight of 428.54 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[(2-methyl-3-phenylphenyl)methoxymethyl]triazol-1-yl]phenyl]methylamino]ethanol is sourced from PubChem (CID 165179512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).