3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide;dihydrochloride

C14H21Cl2N5O — CID 119953214

IUPAC3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide;dihydrochloride
SMILESCC(NC(=O)CC(N)c1ccccc1)c1nncn1C.Cl.Cl
InChIInChI=1S/C14H19N5O.2ClH/c1-10(14-18-16-9-19(14)2)17-13(20)8-12(15)11-6-4-3-5-7-11;;/h3-7,9-10,12H,8,15H2,1-2H3,(H,17,20);2*1H
InChIKeyICJUAPYAPVZKJB-UHFFFAOYSA-N
MW346.26 g/mol
LogP1.93
Rot. Bonds5

About 3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide;dihydrochloride

3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide;dihydrochloride (PubChem CID 119953214) has the molecular formula C14H21Cl2N5O and a molecular weight of 346.26 g/mol. Its IUPAC name is 3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide;dihydrochloride
PubChem CID119953214
Molecular FormulaC14H21Cl2N5O
Molecular Weight346.26 g/mol
Exact Mass345.11
IUPAC Name3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide;dihydrochloride
SMILESCC(NC(=O)CC(N)c1ccccc1)c1nncn1C.Cl.Cl
InChIInChI=1S/C14H19N5O.2ClH/c1-10(14-18-16-9-19(14)2)17-13(20)8-12(15)11-6-4-3-5-7-11;;/h3-7,9-10,12H,8,15H2,1-2H3,(H,17,20);2*1H
InChIKeyICJUAPYAPVZKJB-UHFFFAOYSA-N
XLogP1.93
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide
CID 43706336
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 60837807
(3R)-4,4,4-trifluoro-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide
CID 95294333
(2S)-2-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylacetamide
CID 104897284
3-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutanamide
CID 122146140
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide
CID 62117174
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(2-propan-2-ylphenyl)acetamide
CID 155960696
methyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoate
CID 64560187
3-amino-N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-3-phenylpropanamide;dihydrochloride
CID 119953447
5-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexanamide
CID 82847987
methyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate
CID 43709430
5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 54867804

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide;dihydrochloride?
The IUPAC name of 3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide;dihydrochloride (CID 119953214) is 3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide;dihydrochloride is CC(NC(=O)CC(N)c1ccccc1)c1nncn1C.Cl.Cl.
What is the InChIKey of 3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide;dihydrochloride?
The InChIKey is ICJUAPYAPVZKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O.2ClH/c1-10(14-18-16-9-19(14)2)17-13(20)8-12(15)11-6-4-3-5-7-11;;/h3-7,9-10,12H,8,15H2,1-2H3,(H,17,20);2*1H.
What are the key properties of 3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide;dihydrochloride?
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide;dihydrochloride has a molecular weight of 346.26 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide;dihydrochloride is sourced from PubChem (CID 119953214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).