4-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-amine

C7H7N9O2 — CID 595628

IUPAC4-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-amine
SMILESCn1nc(-c2nonc2N)nc1-c1nonc1N
InChIInChI=1S/C7H7N9O2/c1-16-7(3-5(9)15-18-13-3)10-6(11-16)2-4(8)14-17-12-2/h1H3,(H2,8,14)(H2,9,15)
InChIKeyFDAFWUCIBJEWRV-UHFFFAOYSA-N
MW249.19 g/mol
LogP-0.92
Rot. Bonds2

About 4-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-amine

4-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-amine (PubChem CID 595628) has the molecular formula C7H7N9O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is 4-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-amine.

Molecular Properties

Compound Name4-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-amine
PubChem CID595628
Molecular FormulaC7H7N9O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Name4-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-amine
SMILESCn1nc(-c2nonc2N)nc1-c1nonc1N
InChIInChI=1S/C7H7N9O2/c1-16-7(3-5(9)15-18-13-3)10-6(11-16)2-4(8)14-17-12-2/h1H3,(H2,8,14)(H2,9,15)
InChIKeyFDAFWUCIBJEWRV-UHFFFAOYSA-N
XLogP-0.92
TPSA160.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.19
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-amine?
The IUPAC name of 4-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-amine (CID 595628) is 4-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-amine.
What is the SMILES notation for 4-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-amine?
The canonical SMILES for 4-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-amine is Cn1nc(-c2nonc2N)nc1-c1nonc1N.
What is the InChIKey of 4-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-amine?
The InChIKey is FDAFWUCIBJEWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N9O2/c1-16-7(3-5(9)15-18-13-3)10-6(11-16)2-4(8)14-17-12-2/h1H3,(H2,8,14)(H2,9,15).
What are the key properties of 4-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-amine?
4-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-amine has a molecular weight of 249.19 g/mol, XLogP of -0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-amine is sourced from PubChem (CID 595628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).