4-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one

C17H18N8O2S — CID 55426407

IUPAC4-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCc1cc(C)n(-c2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)n2N)n1
InChIInChI=1S/C17H18N8O2S/c1-10-7-11(2)25(22-10)16-20-21-17(24(16)18)28-9-15(27)23-8-14(26)19-12-5-3-4-6-13(12)23/h3-7H,8-9,18H2,1-2H3,(H,19,26)
InChIKeyVUMWXBVSULRKKU-UHFFFAOYSA-N
MW398.45 g/mol
LogP0.87
Rot. Bonds4

About 4-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one

4-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 55426407) has the molecular formula C17H18N8O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is 4-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID55426407
Molecular FormulaC17H18N8O2S
Molecular Weight398.45 g/mol
Exact Mass398.13
IUPAC Name4-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCc1cc(C)n(-c2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)n2N)n1
InChIInChI=1S/C17H18N8O2S/c1-10-7-11(2)25(22-10)16-20-21-17(24(16)18)28-9-15(27)23-8-14(26)19-12-5-3-4-6-13(12)23/h3-7H,8-9,18H2,1-2H3,(H,19,26)
InChIKeyVUMWXBVSULRKKU-UHFFFAOYSA-N
XLogP0.87
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one with MolForge

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Related Compounds

5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 55493470
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 51237135
4-[2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 7273063
4-[2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 3928298
4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 7877756
4-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 7257609
4-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 8934372
4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 71904968
4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2394470
4-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2464731
4-[2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 4879698
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 55450071

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (CID 55426407) is 4-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is Cc1cc(C)n(-c2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)n2N)n1.
What is the InChIKey of 4-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is VUMWXBVSULRKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O2S/c1-10-7-11(2)25(22-10)16-20-21-17(24(16)18)28-9-15(27)23-8-14(26)19-12-5-3-4-6-13(12)23/h3-7H,8-9,18H2,1-2H3,(H,19,26).
What are the key properties of 4-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 398.45 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 55426407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).