methyl 5-amino-1-(3-phenoxypropyl)triazole-4-carboxylate

C13H16N4O3 — CID 82209428

IUPACmethyl 5-amino-1-(3-phenoxypropyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(CCCOc2ccccc2)c1N
InChIInChI=1S/C13H16N4O3/c1-19-13(18)11-12(14)17(16-15-11)8-5-9-20-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9,14H2,1H3
InChIKeyOGSPSGSOPPCTLA-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.12
Rot. Bonds6

About methyl 5-amino-1-(3-phenoxypropyl)triazole-4-carboxylate

methyl 5-amino-1-(3-phenoxypropyl)triazole-4-carboxylate (PubChem CID 82209428) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is methyl 5-amino-1-(3-phenoxypropyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-(3-phenoxypropyl)triazole-4-carboxylate
PubChem CID82209428
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Namemethyl 5-amino-1-(3-phenoxypropyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(CCCOc2ccccc2)c1N
InChIInChI=1S/C13H16N4O3/c1-19-13(18)11-12(14)17(16-15-11)8-5-9-20-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9,14H2,1H3
InChIKeyOGSPSGSOPPCTLA-UHFFFAOYSA-N
XLogP1.12
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylate
CID 94945233
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
5-ethylsulfonyl-3-(3-phenoxypropyl)triazol-4-amine
CID 94945103
ethyl 5-amino-1-[2-(3-aminophenoxy)ethyl]triazole-4-carboxylate
CID 82222752
methyl 5-amino-1-(2-anilino-2-oxoethyl)triazole-4-carboxylate
CID 4610938
propan-2-yl 5-amino-1-(3-phenylpropyl)triazole-4-carboxylate
CID 82208970
propan-2-yl 5-amino-1-[2-(3-methylphenoxy)ethyl]triazole-4-carboxylate
CID 82209134
methyl 1-[2-(methylamino)-2-oxoethyl]-5-(phenoxymethyl)triazole-4-carboxylate
CID 155813936
1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid
CID 94944045
prop-2-enyl 5-methyl-1-(2-phenoxyethyl)triazole-4-carboxylate
CID 103114410

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-(3-phenoxypropyl)triazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-(3-phenoxypropyl)triazole-4-carboxylate (CID 82209428) is methyl 5-amino-1-(3-phenoxypropyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-(3-phenoxypropyl)triazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-(3-phenoxypropyl)triazole-4-carboxylate is COC(=O)c1nnn(CCCOc2ccccc2)c1N.
What is the InChIKey of methyl 5-amino-1-(3-phenoxypropyl)triazole-4-carboxylate?
The InChIKey is OGSPSGSOPPCTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-19-13(18)11-12(14)17(16-15-11)8-5-9-20-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9,14H2,1H3.
What are the key properties of methyl 5-amino-1-(3-phenoxypropyl)triazole-4-carboxylate?
methyl 5-amino-1-(3-phenoxypropyl)triazole-4-carboxylate has a molecular weight of 276.30 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-(3-phenoxypropyl)triazole-4-carboxylate is sourced from PubChem (CID 82209428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).