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

C14H11N7O4S — CID 2061000

IUPACmethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2nonc2N)c1CSc1nc2ccccc2o1
InChIInChI=1S/C14H11N7O4S/c1-23-13(22)10-8(21(20-17-10)12-11(15)18-25-19-12)6-26-14-16-7-4-2-3-5-9(7)24-14/h2-5H,6H2,1H3,(H2,15,18)
InChIKeyYCWXFIGAZNVYKK-UHFFFAOYSA-N
MW373.35 g/mol
LogP1.45
Rot. Bonds5

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

methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate (PubChem CID 2061000) has the molecular formula C14H11N7O4S and a molecular weight of 373.35 g/mol. Its IUPAC name is methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate
PubChem CID2061000
Molecular FormulaC14H11N7O4S
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC Namemethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2nonc2N)c1CSc1nc2ccccc2o1
InChIInChI=1S/C14H11N7O4S/c1-23-13(22)10-8(21(20-17-10)12-11(15)18-25-19-12)6-26-14-16-7-4-2-3-5-9(7)24-14/h2-5H,6H2,1H3,(H2,15,18)
InChIKeyYCWXFIGAZNVYKK-UHFFFAOYSA-N
XLogP1.45
TPSA147.98 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate (CID 2061000) is methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate is COC(=O)c1nnn(-c2nonc2N)c1CSc1nc2ccccc2o1.
What is the InChIKey of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate?
The InChIKey is YCWXFIGAZNVYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N7O4S/c1-23-13(22)10-8(21(20-17-10)12-11(15)18-25-19-12)6-26-14-16-7-4-2-3-5-9(7)24-14/h2-5H,6H2,1H3,(H2,15,18).
What are the key properties of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate?
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate has a molecular weight of 373.35 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate is sourced from PubChem (CID 2061000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).