3-[3-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-4-yl]propan-1-amine

C22H23Cl2N5 — CID 155557409

IUPAC3-[3-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-4-yl]propan-1-amine
SMILESNCCCn1c(CCc2c[nH]c3ccccc23)nnc1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H23Cl2N5/c23-18-8-6-15(12-19(18)24)13-22-28-27-21(29(22)11-3-10-25)9-7-16-14-26-20-5-2-1-4-17(16)20/h1-2,4-6,8,12,14,26H,3,7,9-11,13,25H2
InChIKeyVKVMTYXWJNHUGN-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.79
Rot. Bonds8

About 3-[3-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-4-yl]propan-1-amine

3-[3-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-4-yl]propan-1-amine (PubChem CID 155557409) has the molecular formula C22H23Cl2N5 and a molecular weight of 428.37 g/mol. Its IUPAC name is 3-[3-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-4-yl]propan-1-amine
PubChem CID155557409
Molecular FormulaC22H23Cl2N5
Molecular Weight428.37 g/mol
Exact Mass427.13
IUPAC Name3-[3-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-4-yl]propan-1-amine
SMILESNCCCn1c(CCc2c[nH]c3ccccc23)nnc1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H23Cl2N5/c23-18-8-6-15(12-19(18)24)13-22-28-27-21(29(22)11-3-10-25)9-7-16-14-26-20-5-2-1-4-17(16)20/h1-2,4-6,8,12,14,26H,3,7,9-11,13,25H2
InChIKeyVKVMTYXWJNHUGN-UHFFFAOYSA-N
XLogP4.79
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(2-Chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylindole
CID 11702545
3-{3-[4-(4-Chloro-benzyl)-piperazin-1-yl]-propyl}-5-[1,2,4]triazol-4-yl-1H-indole
CID 10741528
3-[[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
CID 168272497
3-[[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168272821
3-[[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
CID 168275406
3-[[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168288485
(R)-N-(1-(5-(2-(1H-indol-3-yl)ethyl)-4-(3,4-dichlorobenzyl)-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16114010
N-((R)-1-(4-(3,4-dichlorobenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16204237
6-Chloro-3-[3-(4-chloro-benzyl)-5-phenyl-3h-imidazol-4-yl]-1h-indole
CID 25105771
5-chloro-3-[2-(5-chloro-1H-indol-3-yl)pyrimidin-5-yl]-1H-indole
CID 54579407
3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
CID 56945132
7-(3,4-Dichlorophenyl)-5-methyl-6-(1-methylbenzimidazol-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine
CID 135843728

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-4-yl]propan-1-amine?
The IUPAC name of 3-[3-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-4-yl]propan-1-amine (CID 155557409) is 3-[3-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-4-yl]propan-1-amine.
What is the SMILES notation for 3-[3-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-4-yl]propan-1-amine?
The canonical SMILES for 3-[3-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-4-yl]propan-1-amine is NCCCn1c(CCc2c[nH]c3ccccc23)nnc1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[3-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-4-yl]propan-1-amine?
The InChIKey is VKVMTYXWJNHUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5/c23-18-8-6-15(12-19(18)24)13-22-28-27-21(29(22)11-3-10-25)9-7-16-14-26-20-5-2-1-4-17(16)20/h1-2,4-6,8,12,14,26H,3,7,9-11,13,25H2.
What are the key properties of 3-[3-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-4-yl]propan-1-amine?
3-[3-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-4-yl]propan-1-amine has a molecular weight of 428.37 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-4-yl]propan-1-amine is sourced from PubChem (CID 155557409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).