N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-methoxyethanamine

C19H20Cl2N4O — CID 124790090

IUPACN-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1
InChIInChI=1S/C19H20Cl2N4O/c1-26-10-9-22-12-18-19(14-5-3-2-4-6-14)24-25(23-18)13-15-7-8-16(20)11-17(15)21/h2-8,11,22H,9-10,12-13H2,1H3
InChIKeyHJWVXWYCWTWRGN-UHFFFAOYSA-N
MW391.30 g/mol
LogP4.04
Rot. Bonds8

About N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-methoxyethanamine

N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 124790090) has the molecular formula C19H20Cl2N4O and a molecular weight of 391.30 g/mol. Its IUPAC name is N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID124790090
Molecular FormulaC19H20Cl2N4O
Molecular Weight391.30 g/mol
Exact Mass390.10
IUPAC NameN-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1
InChIInChI=1S/C19H20Cl2N4O/c1-26-10-9-22-12-18-19(14-5-3-2-4-6-14)24-25(23-18)13-15-7-8-16(20)11-17(15)21/h2-8,11,22H,9-10,12-13H2,1H3
InChIKeyHJWVXWYCWTWRGN-UHFFFAOYSA-N
XLogP4.04
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenyl)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124895412
N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124826066
N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine
CID 124869146
2-methoxy-N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124817694
N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-morpholin-4-ylethanamine
CID 125114723
(1S)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylethanamine
CID 124824295
N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methoxypropan-1-amine
CID 124797378
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-ethoxypropan-1-amine
CID 124826738
(1R)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine
CID 124823989
2-[2-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]ethoxy]ethanol
CID 124786723
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 124783299
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methylbutan-1-amine
CID 124825930

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-methoxyethanamine (CID 124790090) is N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1nn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1.
What is the InChIKey of N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is HJWVXWYCWTWRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O/c1-26-10-9-22-12-18-19(14-5-3-2-4-6-14)24-25(23-18)13-15-7-8-16(20)11-17(15)21/h2-8,11,22H,9-10,12-13H2,1H3.
What are the key properties of N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-methoxyethanamine?
N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 391.30 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 124790090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).