ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2,3-dimethylphenoxy)methyl]triazole-4-carboxylate

C16H18N6O4 — CID 17085553

IUPACethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2,3-dimethylphenoxy)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2nonc2N)c1COc1cccc(C)c1C
InChIInChI=1S/C16H18N6O4/c1-4-24-16(23)13-11(8-25-12-7-5-6-9(2)10(12)3)22(21-18-13)15-14(17)19-26-20-15/h5-7H,4,8H2,1-3H3,(H2,17,19)
InChIKeySMYSLBPXSPBLSU-UHFFFAOYSA-N
MW358.36 g/mol
LogP1.61
Rot. Bonds6

About ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2,3-dimethylphenoxy)methyl]triazole-4-carboxylate

ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2,3-dimethylphenoxy)methyl]triazole-4-carboxylate (PubChem CID 17085553) has the molecular formula C16H18N6O4 and a molecular weight of 358.36 g/mol. Its IUPAC name is ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2,3-dimethylphenoxy)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2,3-dimethylphenoxy)methyl]triazole-4-carboxylate
PubChem CID17085553
Molecular FormulaC16H18N6O4
Molecular Weight358.36 g/mol
Exact Mass358.14
IUPAC Nameethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2,3-dimethylphenoxy)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2nonc2N)c1COc1cccc(C)c1C
InChIInChI=1S/C16H18N6O4/c1-4-24-16(23)13-11(8-25-12-7-5-6-9(2)10(12)3)22(21-18-13)15-14(17)19-26-20-15/h5-7H,4,8H2,1-3H3,(H2,17,19)
InChIKeySMYSLBPXSPBLSU-UHFFFAOYSA-N
XLogP1.61
TPSA131.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]triazole-4-carboxylate
CID 1254066
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)triazole-4-carboxamide
CID 1201476
ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)triazole-4-carboxylate
CID 1263575
ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]triazole-4-carboxylate
CID 10273380
ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperazin-1-ylmethyl)triazole-4-carboxylate
CID 23740138
ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate
CID 2230921
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carboxylate
CID 17085459
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide
CID 6110669
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 136846243
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)triazole-4-carboxylate
CID 685069
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide
CID 6890647
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(E)-(3-methoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 92884092

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2,3-dimethylphenoxy)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2,3-dimethylphenoxy)methyl]triazole-4-carboxylate (CID 17085553) is ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2,3-dimethylphenoxy)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2,3-dimethylphenoxy)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2,3-dimethylphenoxy)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(-c2nonc2N)c1COc1cccc(C)c1C.
What is the InChIKey of ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2,3-dimethylphenoxy)methyl]triazole-4-carboxylate?
The InChIKey is SMYSLBPXSPBLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O4/c1-4-24-16(23)13-11(8-25-12-7-5-6-9(2)10(12)3)22(21-18-13)15-14(17)19-26-20-15/h5-7H,4,8H2,1-3H3,(H2,17,19).
What are the key properties of ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2,3-dimethylphenoxy)methyl]triazole-4-carboxylate?
ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2,3-dimethylphenoxy)methyl]triazole-4-carboxylate has a molecular weight of 358.36 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2,3-dimethylphenoxy)methyl]triazole-4-carboxylate is sourced from PubChem (CID 17085553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).