3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinoxalin-2-one

C12H12N6OS — CID 61468885

IUPAC3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinoxalin-2-one
SMILESCn1c(N)nnc1SCc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C12H12N6OS/c1-18-11(13)16-17-12(18)20-6-9-10(19)15-8-5-3-2-4-7(8)14-9/h2-5H,6H2,1H3,(H2,13,16)(H,15,19)
InChIKeyAHGVHUKURGJYPV-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.93
Rot. Bonds3

About 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinoxalin-2-one

3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinoxalin-2-one (PubChem CID 61468885) has the molecular formula C12H12N6OS and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinoxalin-2-one
PubChem CID61468885
Molecular FormulaC12H12N6OS
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Name3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinoxalin-2-one
SMILESCn1c(N)nnc1SCc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C12H12N6OS/c1-18-11(13)16-17-12(18)20-6-9-10(19)15-8-5-3-2-4-7(8)14-9/h2-5H,6H2,1H3,(H2,13,16)(H,15,19)
InChIKeyAHGVHUKURGJYPV-UHFFFAOYSA-N
XLogP0.93
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2-hydroxyphenyl)sulfanylmethyl]-1H-quinoxalin-2-one
CID 62000689
3-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1H-quinoxalin-2-one
CID 43304036
3-(4-aminobutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one
CID 66229525
3-[2-(dimethylamino)ethylsulfanylmethyl]-1H-quinoxalin-2-one
CID 134065176
3-(4-hydroxybutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one
CID 66135922
2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid
CID 43352484
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methylquinoxaline
CID 17399209
2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole
CID 864195
1-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-3-phenylurea
CID 46390482
3-[[4-(1-aminopropyl)triazol-1-yl]methyl]-1H-quinoxalin-2-one
CID 106228340
3-[[2-aminoethyl(methyl)amino]methyl]-1H-quinoxalin-2-one
CID 55103508
2-methoxy-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]benzamide
CID 46390444

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinoxalin-2-one (CID 61468885) is 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinoxalin-2-one is Cn1c(N)nnc1SCc1nc2ccccc2[nH]c1=O.
What is the InChIKey of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinoxalin-2-one?
The InChIKey is AHGVHUKURGJYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6OS/c1-18-11(13)16-17-12(18)20-6-9-10(19)15-8-5-3-2-4-7(8)14-9/h2-5H,6H2,1H3,(H2,13,16)(H,15,19).
What are the key properties of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinoxalin-2-one?
3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinoxalin-2-one has a molecular weight of 288.34 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 61468885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).