ethyl 5-(morpholin-4-ylmethyl)-1-(4-pyrrol-1-yl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate

C16H19N7O4 — CID 1258446

IUPACethyl 5-(morpholin-4-ylmethyl)-1-(4-pyrrol-1-yl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2nonc2-n2cccc2)c1CN1CCOCC1
InChIInChI=1S/C16H19N7O4/c1-2-26-16(24)13-12(11-21-7-9-25-10-8-21)23(20-17-13)15-14(18-27-19-15)22-5-3-4-6-22/h3-6H,2,7-11H2,1H3
InChIKeyKUFHNBDQUYHAID-UHFFFAOYSA-N
MW373.37 g/mol
LogP0.45
Rot. Bonds6

About ethyl 5-(morpholin-4-ylmethyl)-1-(4-pyrrol-1-yl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate

ethyl 5-(morpholin-4-ylmethyl)-1-(4-pyrrol-1-yl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate (PubChem CID 1258446) has the molecular formula C16H19N7O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is ethyl 5-(morpholin-4-ylmethyl)-1-(4-pyrrol-1-yl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(morpholin-4-ylmethyl)-1-(4-pyrrol-1-yl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate
PubChem CID1258446
Molecular FormulaC16H19N7O4
Molecular Weight373.37 g/mol
Exact Mass373.15
IUPAC Nameethyl 5-(morpholin-4-ylmethyl)-1-(4-pyrrol-1-yl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2nonc2-n2cccc2)c1CN1CCOCC1
InChIInChI=1S/C16H19N7O4/c1-2-26-16(24)13-12(11-21-7-9-25-10-8-21)23(20-17-13)15-14(18-27-19-15)22-5-3-4-6-22/h3-6H,2,7-11H2,1H3
InChIKeyKUFHNBDQUYHAID-UHFFFAOYSA-N
XLogP0.45
TPSA113.33 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.37
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(morpholin-4-ylmethyl)-1-(4-pyrrol-1-yl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(morpholin-4-ylmethyl)-1-(4-pyrrol-1-yl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate (CID 1258446) is ethyl 5-(morpholin-4-ylmethyl)-1-(4-pyrrol-1-yl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(morpholin-4-ylmethyl)-1-(4-pyrrol-1-yl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(morpholin-4-ylmethyl)-1-(4-pyrrol-1-yl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate is CCOC(=O)c1nnn(-c2nonc2-n2cccc2)c1CN1CCOCC1.
What is the InChIKey of ethyl 5-(morpholin-4-ylmethyl)-1-(4-pyrrol-1-yl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate?
The InChIKey is KUFHNBDQUYHAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O4/c1-2-26-16(24)13-12(11-21-7-9-25-10-8-21)23(20-17-13)15-14(18-27-19-15)22-5-3-4-6-22/h3-6H,2,7-11H2,1H3.
What are the key properties of ethyl 5-(morpholin-4-ylmethyl)-1-(4-pyrrol-1-yl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate?
ethyl 5-(morpholin-4-ylmethyl)-1-(4-pyrrol-1-yl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate has a molecular weight of 373.37 g/mol, XLogP of 0.45, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(morpholin-4-ylmethyl)-1-(4-pyrrol-1-yl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate is sourced from PubChem (CID 1258446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).