propan-2-yl 5-amino-1-[2-(3-methylphenoxy)ethyl]triazole-4-carboxylate

C15H20N4O3 — CID 82209134

IUPACpropan-2-yl 5-amino-1-[2-(3-methylphenoxy)ethyl]triazole-4-carboxylate
SMILESCc1cccc(OCCn2nnc(C(=O)OC(C)C)c2N)c1
InChIInChI=1S/C15H20N4O3/c1-10(2)22-15(20)13-14(16)19(18-17-13)7-8-21-12-6-4-5-11(3)9-12/h4-6,9-10H,7-8,16H2,1-3H3
InChIKeySOFNHIYJBLIYHY-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.81
Rot. Bonds6

About propan-2-yl 5-amino-1-[2-(3-methylphenoxy)ethyl]triazole-4-carboxylate

propan-2-yl 5-amino-1-[2-(3-methylphenoxy)ethyl]triazole-4-carboxylate (PubChem CID 82209134) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is propan-2-yl 5-amino-1-[2-(3-methylphenoxy)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-amino-1-[2-(3-methylphenoxy)ethyl]triazole-4-carboxylate
PubChem CID82209134
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Namepropan-2-yl 5-amino-1-[2-(3-methylphenoxy)ethyl]triazole-4-carboxylate
SMILESCc1cccc(OCCn2nnc(C(=O)OC(C)C)c2N)c1
InChIInChI=1S/C15H20N4O3/c1-10(2)22-15(20)13-14(16)19(18-17-13)7-8-21-12-6-4-5-11(3)9-12/h4-6,9-10H,7-8,16H2,1-3H3
InChIKeySOFNHIYJBLIYHY-UHFFFAOYSA-N
XLogP1.81
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-amino-1-[4-(3-methylphenoxy)butyl]triazole-4-carboxylate
CID 94945292
propan-2-yl 5-amino-1-(4-phenoxybutyl)triazole-4-carboxylate
CID 94945266
ethyl 5-amino-1-[2-(3-aminophenoxy)ethyl]triazole-4-carboxylate
CID 82222752
ethyl 1-[2-(3-methylphenoxy)ethyl]tetrazole-5-carboxylate
CID 79317699
propan-2-yl 5-amino-1-(3-phenylpropyl)triazole-4-carboxylate
CID 82208970
methyl 5-amino-1-(3-phenoxypropyl)triazole-4-carboxylate
CID 82209428
methyl 5-amino-1-[2-(3-methylphenoxy)ethyl]imidazole-4-carboxylate
CID 103544901
5-tert-butyl-1-[3-(3-methylphenoxy)propyl]triazole-4-carboxylic acid
CID 94945157
5-methyl-2-[2-(3-methylphenoxy)ethyl]pyrazole-3-carboxylic acid
CID 82301521
2-[1-[2-(3-methylphenoxy)ethyl]azetidin-3-yl]propanoic acid
CID 116684269
[5-(methoxymethyl)-1-[2-(3-methylphenoxy)ethyl]triazol-4-yl]methanamine
CID 82209124
[1-[2-(3-methylphenoxy)ethyl]-5-propyltriazol-4-yl]methanamine
CID 82209115

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-amino-1-[2-(3-methylphenoxy)ethyl]triazole-4-carboxylate?
The IUPAC name of propan-2-yl 5-amino-1-[2-(3-methylphenoxy)ethyl]triazole-4-carboxylate (CID 82209134) is propan-2-yl 5-amino-1-[2-(3-methylphenoxy)ethyl]triazole-4-carboxylate.
What is the SMILES notation for propan-2-yl 5-amino-1-[2-(3-methylphenoxy)ethyl]triazole-4-carboxylate?
The canonical SMILES for propan-2-yl 5-amino-1-[2-(3-methylphenoxy)ethyl]triazole-4-carboxylate is Cc1cccc(OCCn2nnc(C(=O)OC(C)C)c2N)c1.
What is the InChIKey of propan-2-yl 5-amino-1-[2-(3-methylphenoxy)ethyl]triazole-4-carboxylate?
The InChIKey is SOFNHIYJBLIYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-10(2)22-15(20)13-14(16)19(18-17-13)7-8-21-12-6-4-5-11(3)9-12/h4-6,9-10H,7-8,16H2,1-3H3.
What are the key properties of propan-2-yl 5-amino-1-[2-(3-methylphenoxy)ethyl]triazole-4-carboxylate?
propan-2-yl 5-amino-1-[2-(3-methylphenoxy)ethyl]triazole-4-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 1.81, 6 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-[2-(3-methylphenoxy)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 82209134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).