methyl 4-[[1-(naphthalen-1-ylmethyl)triazole-4-carbonyl]amino]butanoate

C19H20N4O3 — CID 42215304

IUPACmethyl 4-[[1-(naphthalen-1-ylmethyl)triazole-4-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cn(Cc2cccc3ccccc23)nn1
InChIInChI=1S/C19H20N4O3/c1-26-18(24)10-5-11-20-19(25)17-13-23(22-21-17)12-15-8-4-7-14-6-2-3-9-16(14)15/h2-4,6-9,13H,5,10-12H2,1H3,(H,20,25)
InChIKeyNLYHTOACXGLBPP-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.16
Rot. Bonds7

About methyl 4-[[1-(naphthalen-1-ylmethyl)triazole-4-carbonyl]amino]butanoate

methyl 4-[[1-(naphthalen-1-ylmethyl)triazole-4-carbonyl]amino]butanoate (PubChem CID 42215304) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 4-[[1-(naphthalen-1-ylmethyl)triazole-4-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[1-(naphthalen-1-ylmethyl)triazole-4-carbonyl]amino]butanoate
PubChem CID42215304
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Namemethyl 4-[[1-(naphthalen-1-ylmethyl)triazole-4-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cn(Cc2cccc3ccccc23)nn1
InChIInChI=1S/C19H20N4O3/c1-26-18(24)10-5-11-20-19(25)17-13-23(22-21-17)12-15-8-4-7-14-6-2-3-9-16(14)15/h2-4,6-9,13H,5,10-12H2,1H3,(H,20,25)
InChIKeyNLYHTOACXGLBPP-UHFFFAOYSA-N
XLogP2.16
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide
CID 42358241
methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate
CID 110461887
N-[(1-hydroxycyclohexyl)methyl]-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide
CID 56881683
N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide
CID 45204441
N-[[1-(dimethylamino)cyclohexyl]methyl]-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide
CID 42213389
methyl 4-(naphthalen-1-ylmethylamino)butanoate
CID 60676758
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide
CID 56836487
N-(2-adamantyl)-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide
CID 25371189
1-(naphthalen-1-ylmethyl)-N-[(2S)-4-pyrazol-1-ylbutan-2-yl]triazole-4-carboxamide
CID 25488403
1-[(2-methylphenyl)methyl]-N-(3-pyridin-3-yloxypropyl)triazole-4-carboxamide
CID 42533380
methyl 4-[(6-chloropyridine-2-carbonyl)amino]butanoate
CID 62233867
1-[(2,6-difluorophenyl)methyl]-N-[2-(2,3-dimethoxyphenyl)ethyl]triazole-4-carboxamide
CID 42287454

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(naphthalen-1-ylmethyl)triazole-4-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-[[1-(naphthalen-1-ylmethyl)triazole-4-carbonyl]amino]butanoate (CID 42215304) is methyl 4-[[1-(naphthalen-1-ylmethyl)triazole-4-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[1-(naphthalen-1-ylmethyl)triazole-4-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[[1-(naphthalen-1-ylmethyl)triazole-4-carbonyl]amino]butanoate is COC(=O)CCCNC(=O)c1cn(Cc2cccc3ccccc23)nn1.
What is the InChIKey of methyl 4-[[1-(naphthalen-1-ylmethyl)triazole-4-carbonyl]amino]butanoate?
The InChIKey is NLYHTOACXGLBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-26-18(24)10-5-11-20-19(25)17-13-23(22-21-17)12-15-8-4-7-14-6-2-3-9-16(14)15/h2-4,6-9,13H,5,10-12H2,1H3,(H,20,25).
What are the key properties of methyl 4-[[1-(naphthalen-1-ylmethyl)triazole-4-carbonyl]amino]butanoate?
methyl 4-[[1-(naphthalen-1-ylmethyl)triazole-4-carbonyl]amino]butanoate has a molecular weight of 352.39 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(naphthalen-1-ylmethyl)triazole-4-carbonyl]amino]butanoate is sourced from PubChem (CID 42215304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).