4-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol

C20H23FN4O — CID 124787438

IUPAC4-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
SMILESOCCCCNCc1nn(Cc2ccccc2F)nc1-c1ccccc1
InChIInChI=1S/C20H23FN4O/c21-18-11-5-4-10-17(18)15-25-23-19(14-22-12-6-7-13-26)20(24-25)16-8-2-1-3-9-16/h1-5,8-11,22,26H,6-7,12-15H2
InChIKeyPUOIFDWTNXENKG-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.99
Rot. Bonds9

About 4-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol

4-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol (PubChem CID 124787438) has the molecular formula C20H23FN4O and a molecular weight of 354.43 g/mol. Its IUPAC name is 4-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol.

Molecular Properties

Compound Name4-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
PubChem CID124787438
Molecular FormulaC20H23FN4O
Molecular Weight354.43 g/mol
Exact Mass354.19
IUPAC Name4-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
SMILESOCCCCNCc1nn(Cc2ccccc2F)nc1-c1ccccc1
InChIInChI=1S/C20H23FN4O/c21-18-11-5-4-10-17(18)15-25-23-19(14-22-12-6-7-13-26)20(24-25)16-8-2-1-3-9-16/h1-5,8-11,22,26H,6-7,12-15H2
InChIKeyPUOIFDWTNXENKG-UHFFFAOYSA-N
XLogP2.99
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 125114903
4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124787503
5-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol
CID 124787682
N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-methylpropan-2-amine
CID 124825153
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 124783299
N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-piperidin-4-ylmethanamine
CID 125114551
5-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol
CID 124800402
N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
CID 124823879
N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 124783157
2-[2-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]ethoxy]ethanol
CID 124786723
(1S)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylethanamine
CID 124824981
2-(2-fluorophenyl)-N-[(5-phenyl-2-propyltriazol-4-yl)methyl]ethanamine
CID 124808324

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol?
The IUPAC name of 4-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol (CID 124787438) is 4-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol.
What is the SMILES notation for 4-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol?
The canonical SMILES for 4-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol is OCCCCNCc1nn(Cc2ccccc2F)nc1-c1ccccc1.
What is the InChIKey of 4-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol?
The InChIKey is PUOIFDWTNXENKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O/c21-18-11-5-4-10-17(18)15-25-23-19(14-22-12-6-7-13-26)20(24-25)16-8-2-1-3-9-16/h1-5,8-11,22,26H,6-7,12-15H2.
What are the key properties of 4-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol?
4-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol has a molecular weight of 354.43 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol is sourced from PubChem (CID 124787438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).