4-amino-6-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazin-5-one

C13H12N6O2S — CID 2417050

IUPAC4-amino-6-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2nnc(-c3ccccc3)o2)n(N)c1=O
InChIInChI=1S/C13H12N6O2S/c1-8-12(20)19(14)13(18-15-8)22-7-10-16-17-11(21-10)9-5-3-2-4-6-9/h2-6H,7,14H2,1H3
InChIKeyWZROGWPMNGVFSG-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.00
Rot. Bonds4

About 4-amino-6-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazin-5-one

4-amino-6-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazin-5-one (PubChem CID 2417050) has the molecular formula C13H12N6O2S and a molecular weight of 316.35 g/mol. Its IUPAC name is 4-amino-6-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazin-5-one
PubChem CID2417050
Molecular FormulaC13H12N6O2S
Molecular Weight316.35 g/mol
Exact Mass316.07
IUPAC Name4-amino-6-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2nnc(-c3ccccc3)o2)n(N)c1=O
InChIInChI=1S/C13H12N6O2S/c1-8-12(20)19(14)13(18-15-8)22-7-10-16-17-11(21-10)9-5-3-2-4-6-9/h2-6H,7,14H2,1H3
InChIKeyWZROGWPMNGVFSG-UHFFFAOYSA-N
XLogP1.00
TPSA112.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazin-5-one (CID 2417050) is 4-amino-6-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazin-5-one is Cc1nnc(SCc2nnc(-c3ccccc3)o2)n(N)c1=O.
What is the InChIKey of 4-amino-6-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazin-5-one?
The InChIKey is WZROGWPMNGVFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2S/c1-8-12(20)19(14)13(18-15-8)22-7-10-16-17-11(21-10)9-5-3-2-4-6-9/h2-6H,7,14H2,1H3.
What are the key properties of 4-amino-6-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazin-5-one?
4-amino-6-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazin-5-one has a molecular weight of 316.35 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 2417050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).