N-benzyl-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine

C18H18Cl2N4 — CID 23635099

IUPACN-benzyl-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine
SMILESClc1ccc(C(CNCc2ccccc2)Cn2cncn2)c(Cl)c1
InChIInChI=1S/C18H18Cl2N4/c19-16-6-7-17(18(20)8-16)15(11-24-13-22-12-23-24)10-21-9-14-4-2-1-3-5-14/h1-8,12-13,15,21H,9-11H2
InChIKeyBJSDUMXLGOEJOO-UHFFFAOYSA-N
MW361.28 g/mol
LogP4.16
Rot. Bonds7

About N-benzyl-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine

N-benzyl-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine (PubChem CID 23635099) has the molecular formula C18H18Cl2N4 and a molecular weight of 361.28 g/mol. Its IUPAC name is N-benzyl-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-benzyl-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine
PubChem CID23635099
Molecular FormulaC18H18Cl2N4
Molecular Weight361.28 g/mol
Exact Mass360.09
IUPAC NameN-benzyl-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine
SMILESClc1ccc(C(CNCc2ccccc2)Cn2cncn2)c(Cl)c1
InChIInChI=1S/C18H18Cl2N4/c19-16-6-7-17(18(20)8-16)15(11-24-13-22-12-23-24)10-21-9-14-4-2-1-3-5-14/h1-8,12-13,15,21H,9-11H2
InChIKeyBJSDUMXLGOEJOO-UHFFFAOYSA-N
XLogP4.16
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propyl]benzamide
CID 23634861
2-(2,4-dichlorophenyl)-N,N-dimethyl-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 23634981
1-[2-(2,4-dichlorophenyl)-3-[(E)-3-phenylprop-2-enoxy]propyl]-1,2,4-triazole
CID 10572328
1-[2-(2,4-dichlorophenyl)-3-(2,2-difluoroethoxy)propyl]-1,2,4-triazole
CID 58921762
1-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)propyl]-1,2,4-triazole;nitric acid
CID 70453607
3-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propoxy]propanenitrile
CID 10568043
1-[2-(2,4-dichlorophenyl)-4-methylpentyl]-1,2,4-triazole;nitric acid
CID 70453532
N-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 43231355
2-(benzylamino)-1-(2,5-dichlorophenyl)ethanol
CID 60896669
1-(2,4-dichlorophenyl)-2-(pyridin-4-ylmethylamino)ethanol
CID 111114875
N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 111115691
2-[1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethoxy]butan-1-ol
CID 89492984

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine?
The IUPAC name of N-benzyl-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine (CID 23635099) is N-benzyl-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine.
What is the SMILES notation for N-benzyl-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine?
The canonical SMILES for N-benzyl-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine is Clc1ccc(C(CNCc2ccccc2)Cn2cncn2)c(Cl)c1.
What is the InChIKey of N-benzyl-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine?
The InChIKey is BJSDUMXLGOEJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4/c19-16-6-7-17(18(20)8-16)15(11-24-13-22-12-23-24)10-21-9-14-4-2-1-3-5-14/h1-8,12-13,15,21H,9-11H2.
What are the key properties of N-benzyl-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine?
N-benzyl-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine has a molecular weight of 361.28 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine is sourced from PubChem (CID 23635099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).