4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol

C20H22Cl2N4O — CID 124787503

IUPAC4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
SMILESOCCCCNCc1nn(Cc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1
InChIInChI=1S/C20H22Cl2N4O/c21-17-9-8-15(12-18(17)22)14-26-24-19(13-23-10-4-5-11-27)20(25-26)16-6-2-1-3-7-16/h1-3,6-9,12,23,27H,4-5,10-11,13-14H2
InChIKeyQSXVWQXVUQTYCQ-UHFFFAOYSA-N
MW405.33 g/mol
LogP4.16
Rot. Bonds9

About 4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol

4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol (PubChem CID 124787503) has the molecular formula C20H22Cl2N4O and a molecular weight of 405.33 g/mol. Its IUPAC name is 4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol.

Molecular Properties

Compound Name4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
PubChem CID124787503
Molecular FormulaC20H22Cl2N4O
Molecular Weight405.33 g/mol
Exact Mass404.12
IUPAC Name4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
SMILESOCCCCNCc1nn(Cc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1
InChIInChI=1S/C20H22Cl2N4O/c21-17-9-8-15(12-18(17)22)14-26-24-19(13-23-10-4-5-11-27)20(25-26)16-6-2-1-3-7-16/h1-3,6-9,12,23,27H,4-5,10-11,13-14H2
InChIKeyQSXVWQXVUQTYCQ-UHFFFAOYSA-N
XLogP4.16
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 54.16
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

5-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol
CID 124787682
N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine
CID 124895635
5-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol
CID 124800402
(2S)-1-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]propan-2-ol
CID 124826754
2-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]ethanol
CID 124811393
(1R)-2-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-1-phenylethanol
CID 124786663
4-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124787438
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
CID 124826431
2-(cyclohexen-1-yl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124895664
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine
CID 124895280
N-[[2-[(4-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124826046
N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 125114251

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol?
The IUPAC name of 4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol (CID 124787503) is 4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol.
What is the SMILES notation for 4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol?
The canonical SMILES for 4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol is OCCCCNCc1nn(Cc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1.
What is the InChIKey of 4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol?
The InChIKey is QSXVWQXVUQTYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O/c21-17-9-8-15(12-18(17)22)14-26-24-19(13-23-10-4-5-11-27)20(25-26)16-6-2-1-3-7-16/h1-3,6-9,12,23,27H,4-5,10-11,13-14H2.
What are the key properties of 4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol?
4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol has a molecular weight of 405.33 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol is sourced from PubChem (CID 124787503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).