ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate

C15H13N7O4S — CID 2230921

IUPACethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2nonc2N)c1CSc1nc2ccccc2o1
InChIInChI=1S/C15H13N7O4S/c1-2-24-14(23)11-9(22(21-18-11)13-12(16)19-26-20-13)7-27-15-17-8-5-3-4-6-10(8)25-15/h3-6H,2,7H2,1H3,(H2,16,19)
InChIKeyPTAHWNSQCZJVGV-UHFFFAOYSA-N
MW387.38 g/mol
LogP1.84
Rot. Bonds6

About ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate

ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate (PubChem CID 2230921) has the molecular formula C15H13N7O4S and a molecular weight of 387.38 g/mol. Its IUPAC name is ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate
PubChem CID2230921
Molecular FormulaC15H13N7O4S
Molecular Weight387.38 g/mol
Exact Mass387.07
IUPAC Nameethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2nonc2N)c1CSc1nc2ccccc2o1
InChIInChI=1S/C15H13N7O4S/c1-2-24-14(23)11-9(22(21-18-11)13-12(16)19-26-20-13)7-27-15-17-8-5-3-4-6-10(8)25-15/h3-6H,2,7H2,1H3,(H2,16,19)
InChIKeyPTAHWNSQCZJVGV-UHFFFAOYSA-N
XLogP1.84
TPSA147.98 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate (CID 2230921) is ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(-c2nonc2N)c1CSc1nc2ccccc2o1.
What is the InChIKey of ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate?
The InChIKey is PTAHWNSQCZJVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7O4S/c1-2-24-14(23)11-9(22(21-18-11)13-12(16)19-26-20-13)7-27-15-17-8-5-3-4-6-10(8)25-15/h3-6H,2,7H2,1H3,(H2,16,19).
What are the key properties of ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate?
ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate has a molecular weight of 387.38 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate is sourced from PubChem (CID 2230921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).