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

C18H21FN8O3 — CID 10273380

IUPACethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2nonc2N)c1CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H21FN8O3/c1-2-29-18(28)15-14(27(24-21-15)17-16(20)22-30-23-17)11-25-7-9-26(10-8-25)13-5-3-12(19)4-6-13/h3-6H,2,7-11H2,1H3,(H2,20,22)
InChIKeyBVDJUUZWYMISJH-UHFFFAOYSA-N
MW416.42 g/mol
LogP0.87
Rot. Bonds6

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

ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]triazole-4-carboxylate (PubChem CID 10273380) has the molecular formula C18H21FN8O3 and a molecular weight of 416.42 g/mol. Its IUPAC name is ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]triazole-4-carboxylate
PubChem CID10273380
Molecular FormulaC18H21FN8O3
Molecular Weight416.42 g/mol
Exact Mass416.17
IUPAC Nameethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2nonc2N)c1CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H21FN8O3/c1-2-29-18(28)15-14(27(24-21-15)17-16(20)22-30-23-17)11-25-7-9-26(10-8-25)13-5-3-12(19)4-6-13/h3-6H,2,7-11H2,1H3,(H2,20,22)
InChIKeyBVDJUUZWYMISJH-UHFFFAOYSA-N
XLogP0.87
TPSA128.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.42
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]triazole-4-carboxylate (CID 10273380) is ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(-c2nonc2N)c1CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]triazole-4-carboxylate?
The InChIKey is BVDJUUZWYMISJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN8O3/c1-2-29-18(28)15-14(27(24-21-15)17-16(20)22-30-23-17)11-25-7-9-26(10-8-25)13-5-3-12(19)4-6-13/h3-6H,2,7-11H2,1H3,(H2,20,22).
What are the key properties of ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]triazole-4-carboxylate?
ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]triazole-4-carboxylate has a molecular weight of 416.42 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 10273380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).