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

C21H25ClN4O — CID 124787682

IUPAC5-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol
SMILESOCCCCCNCc1nn(Cc2cccc(Cl)c2)nc1-c1ccccc1
InChIInChI=1S/C21H25ClN4O/c22-19-11-7-8-17(14-19)16-26-24-20(15-23-12-5-2-6-13-27)21(25-26)18-9-3-1-4-10-18/h1,3-4,7-11,14,23,27H,2,5-6,12-13,15-16H2
InChIKeySQLNCKCGABUEHR-UHFFFAOYSA-N
MW384.91 g/mol
LogP3.90
Rot. Bonds10

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

5-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol (PubChem CID 124787682) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is 5-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol.

Molecular Properties

Compound Name5-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol
PubChem CID124787682
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name5-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol
SMILESOCCCCCNCc1nn(Cc2cccc(Cl)c2)nc1-c1ccccc1
InChIInChI=1S/C21H25ClN4O/c22-19-11-7-8-17(14-19)16-26-24-20(15-23-12-5-2-6-13-27)21(25-26)18-9-3-1-4-10-18/h1,3-4,7-11,14,23,27H,2,5-6,12-13,15-16H2
InChIKeySQLNCKCGABUEHR-UHFFFAOYSA-N
XLogP3.90
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.90
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-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
CID 124826431
4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124787503
5-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol
CID 124800402
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine
CID 124895280
3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine
CID 124822323
(2S)-2-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124821510
2-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-2-methylpropan-1-ol
CID 124821107
4-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124787438
N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine
CID 124895635
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 125114203
N-methyl-N'-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
CID 125114510
2-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]ethanol
CID 124811393

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol?
The IUPAC name of 5-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol (CID 124787682) is 5-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol.
What is the SMILES notation for 5-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol?
The canonical SMILES for 5-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol is OCCCCCNCc1nn(Cc2cccc(Cl)c2)nc1-c1ccccc1.
What is the InChIKey of 5-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol?
The InChIKey is SQLNCKCGABUEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O/c22-19-11-7-8-17(14-19)16-26-24-20(15-23-12-5-2-6-13-27)21(25-26)18-9-3-1-4-10-18/h1,3-4,7-11,14,23,27H,2,5-6,12-13,15-16H2.
What are the key properties of 5-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol?
5-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol has a molecular weight of 384.91 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol is sourced from PubChem (CID 124787682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).