methyl 5-amino-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylate

C14H18N4O4 — CID 94945233

IUPACmethyl 5-amino-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(CCCOc2ccc(OC)cc2)c1N
InChIInChI=1S/C14H18N4O4/c1-20-10-4-6-11(7-5-10)22-9-3-8-18-13(15)12(16-17-18)14(19)21-2/h4-7H,3,8-9,15H2,1-2H3
InChIKeyYBCKXJQYFJADRR-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.12
Rot. Bonds7

About methyl 5-amino-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylate

methyl 5-amino-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylate (PubChem CID 94945233) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is methyl 5-amino-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylate
PubChem CID94945233
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Namemethyl 5-amino-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(CCCOc2ccc(OC)cc2)c1N
InChIInChI=1S/C14H18N4O4/c1-20-10-4-6-11(7-5-10)22-9-3-8-18-13(15)12(16-17-18)14(19)21-2/h4-7H,3,8-9,15H2,1-2H3
InChIKeyYBCKXJQYFJADRR-UHFFFAOYSA-N
XLogP1.12
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-1-(3-phenoxypropyl)triazole-4-carboxylate
CID 82209428
propan-2-yl 5-amino-1-(4-phenoxybutyl)triazole-4-carboxylate
CID 94945266
ethyl 5-amino-1-[4-(3-methylphenoxy)butyl]triazole-4-carboxylate
CID 94945292
3-(5-amino-4-methoxycarbonyltriazol-1-yl)propanoic acid
CID 82209045
1-[2-(4-methoxyphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
CID 62055401
3-[1-[3-(4-methoxyphenoxy)propyl]-5-methyltriazol-4-yl]propanoic acid
CID 94945234
methyl 5-amino-1-[2-(2-butoxyethoxy)-2-oxoethyl]triazole-4-carboxylate
CID 82202984
ethyl 5-amino-1-[2-(3-aminophenoxy)ethyl]triazole-4-carboxylate
CID 82222752
5-amino-N-(4-ethoxyphenyl)-1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20853622
1-[3-(4-ethoxyphenoxy)propyl]-5-methyltriazole-4-carboxylic acid
CID 82224224
methyl 5-amino-1-[(4-tert-butylphenyl)methyl]triazole-4-carboxylate
CID 82204349
dimethyl 1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 4208144

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylate (CID 94945233) is methyl 5-amino-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylate is COC(=O)c1nnn(CCCOc2ccc(OC)cc2)c1N.
What is the InChIKey of methyl 5-amino-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylate?
The InChIKey is YBCKXJQYFJADRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-20-10-4-6-11(7-5-10)22-9-3-8-18-13(15)12(16-17-18)14(19)21-2/h4-7H,3,8-9,15H2,1-2H3.
What are the key properties of methyl 5-amino-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylate?
methyl 5-amino-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylate has a molecular weight of 306.32 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylate is sourced from PubChem (CID 94945233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).