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

C12H12N6O3S — CID 43062139

IUPAC4-amino-3-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-6-methyl-1,2,4-triazin-5-one
SMILESCc1nnc(SC(C)c2nc(-c3ccco3)no2)n(N)c1=O
InChIInChI=1S/C12H12N6O3S/c1-6-11(19)18(13)12(16-15-6)22-7(2)10-14-9(17-21-10)8-4-3-5-20-8/h3-5,7H,13H2,1-2H3
InChIKeyYKUMZMQENGCKID-UHFFFAOYSA-N
MW320.33 g/mol
LogP1.16
Rot. Bonds4

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

4-amino-3-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-6-methyl-1,2,4-triazin-5-one (PubChem CID 43062139) has the molecular formula C12H12N6O3S and a molecular weight of 320.33 g/mol. Its IUPAC name is 4-amino-3-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-6-methyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-6-methyl-1,2,4-triazin-5-one
PubChem CID43062139
Molecular FormulaC12H12N6O3S
Molecular Weight320.33 g/mol
Exact Mass320.07
IUPAC Name4-amino-3-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-6-methyl-1,2,4-triazin-5-one
SMILESCc1nnc(SC(C)c2nc(-c3ccco3)no2)n(N)c1=O
InChIInChI=1S/C12H12N6O3S/c1-6-11(19)18(13)12(16-15-6)22-7(2)10-14-9(17-21-10)8-4-3-5-20-8/h3-5,7H,13H2,1-2H3
InChIKeyYKUMZMQENGCKID-UHFFFAOYSA-N
XLogP1.16
TPSA125.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

5-[(1R)-1-(1-tert-butyltetrazol-5-yl)sulfanylethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 36983477
5-[(1S)-1-(1-ethyltetrazol-5-yl)sulfanylethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 36983533
3-(furan-2-yl)-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 46567685
2-(furan-2-yl)-5-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-oxadiazole
CID 42886296
5-[1-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 42955575
5-[(1R)-1-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 36982527
3-(furan-2-yl)-5-[1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 42955619
3-(furan-2-yl)-5-[(1R)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 36983365
3-(furan-2-yl)-5-[(1S)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 36983366
5-[1-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 43062150
6-chloro-2-[(1R)-1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 36980945
5-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 42955614

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-6-methyl-1,2,4-triazin-5-one (CID 43062139) is 4-amino-3-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-6-methyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-6-methyl-1,2,4-triazin-5-one is Cc1nnc(SC(C)c2nc(-c3ccco3)no2)n(N)c1=O.
What is the InChIKey of 4-amino-3-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
The InChIKey is YKUMZMQENGCKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O3S/c1-6-11(19)18(13)12(16-15-6)22-7(2)10-14-9(17-21-10)8-4-3-5-20-8/h3-5,7H,13H2,1-2H3.
What are the key properties of 4-amino-3-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
4-amino-3-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-6-methyl-1,2,4-triazin-5-one has a molecular weight of 320.33 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-6-methyl-1,2,4-triazin-5-one is sourced from PubChem (CID 43062139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).