propan-2-yl 5-amino-1-(4-phenoxybutyl)triazole-4-carboxylate

C16H22N4O3 — CID 94945266

IUPACpropan-2-yl 5-amino-1-(4-phenoxybutyl)triazole-4-carboxylate
SMILESCC(C)OC(=O)c1nnn(CCCCOc2ccccc2)c1N
InChIInChI=1S/C16H22N4O3/c1-12(2)23-16(21)14-15(17)20(19-18-14)10-6-7-11-22-13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11,17H2,1-2H3
InChIKeyGVZRLQMDILYANA-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.28
Rot. Bonds8

About propan-2-yl 5-amino-1-(4-phenoxybutyl)triazole-4-carboxylate

propan-2-yl 5-amino-1-(4-phenoxybutyl)triazole-4-carboxylate (PubChem CID 94945266) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is propan-2-yl 5-amino-1-(4-phenoxybutyl)triazole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-amino-1-(4-phenoxybutyl)triazole-4-carboxylate
PubChem CID94945266
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Namepropan-2-yl 5-amino-1-(4-phenoxybutyl)triazole-4-carboxylate
SMILESCC(C)OC(=O)c1nnn(CCCCOc2ccccc2)c1N
InChIInChI=1S/C16H22N4O3/c1-12(2)23-16(21)14-15(17)20(19-18-14)10-6-7-11-22-13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11,17H2,1-2H3
InChIKeyGVZRLQMDILYANA-UHFFFAOYSA-N
XLogP2.28
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.28
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-phenoxypropyl)triazole-4-carboxylate
CID 82209428
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
ethyl 5-amino-1-[4-(3-methylphenoxy)butyl]triazole-4-carboxylate
CID 94945292
methyl 5-amino-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylate
CID 94945233
ethyl 5-amino-1-[2-(3-aminophenoxy)ethyl]triazole-4-carboxylate
CID 82222752
propan-2-yl 5-amino-1-(2-propoxyphenyl)triazole-4-carboxylate
CID 82199508
5-ethylsulfonyl-3-(3-phenoxypropyl)triazol-4-amine
CID 94945103
prop-2-enyl 5-methyl-1-(2-phenoxyethyl)triazole-4-carboxylate
CID 103114410
[5-(2-methylpropyl)-1-(4-phenoxybutyl)triazol-4-yl]methanamine
CID 82209707
1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid
CID 94944045
propan-2-yl 4-phenoxybutanoate
CID 71627864

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-amino-1-(4-phenoxybutyl)triazole-4-carboxylate?
The IUPAC name of propan-2-yl 5-amino-1-(4-phenoxybutyl)triazole-4-carboxylate (CID 94945266) is propan-2-yl 5-amino-1-(4-phenoxybutyl)triazole-4-carboxylate.
What is the SMILES notation for propan-2-yl 5-amino-1-(4-phenoxybutyl)triazole-4-carboxylate?
The canonical SMILES for propan-2-yl 5-amino-1-(4-phenoxybutyl)triazole-4-carboxylate is CC(C)OC(=O)c1nnn(CCCCOc2ccccc2)c1N.
What is the InChIKey of propan-2-yl 5-amino-1-(4-phenoxybutyl)triazole-4-carboxylate?
The InChIKey is GVZRLQMDILYANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-12(2)23-16(21)14-15(17)20(19-18-14)10-6-7-11-22-13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11,17H2,1-2H3.
What are the key properties of propan-2-yl 5-amino-1-(4-phenoxybutyl)triazole-4-carboxylate?
propan-2-yl 5-amino-1-(4-phenoxybutyl)triazole-4-carboxylate has a molecular weight of 318.38 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-amino-1-(4-phenoxybutyl)triazole-4-carboxylate is sourced from PubChem (CID 94945266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).