4-amino-3-(3-methylquinoxalin-2-yl)-1H-1,2,4-triazole-5-thione

C11H10N6S — CID 45034798

IUPAC4-amino-3-(3-methylquinoxalin-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1nc2ccccc2nc1-c1n[nH]c(=S)n1N
InChIInChI=1S/C11H10N6S/c1-6-9(10-15-16-11(18)17(10)12)14-8-5-3-2-4-7(8)13-6/h2-5H,12H2,1H3,(H,16,18)
InChIKeyXSKMPAMWIPHPET-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.57
Rot. Bonds1

About 4-amino-3-(3-methylquinoxalin-2-yl)-1H-1,2,4-triazole-5-thione

4-amino-3-(3-methylquinoxalin-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 45034798) has the molecular formula C11H10N6S and a molecular weight of 258.31 g/mol. Its IUPAC name is 4-amino-3-(3-methylquinoxalin-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(3-methylquinoxalin-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID45034798
Molecular FormulaC11H10N6S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Name4-amino-3-(3-methylquinoxalin-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1nc2ccccc2nc1-c1n[nH]c(=S)n1N
InChIInChI=1S/C11H10N6S/c1-6-9(10-15-16-11(18)17(10)12)14-8-5-3-2-4-7(8)13-6/h2-5H,12H2,1H3,(H,16,18)
InChIKeyXSKMPAMWIPHPET-UHFFFAOYSA-N
XLogP1.57
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-methylquinoxalin-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(3-methylquinoxalin-2-yl)-1H-1,2,4-triazole-5-thione (CID 45034798) is 4-amino-3-(3-methylquinoxalin-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(3-methylquinoxalin-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(3-methylquinoxalin-2-yl)-1H-1,2,4-triazole-5-thione is Cc1nc2ccccc2nc1-c1n[nH]c(=S)n1N.
What is the InChIKey of 4-amino-3-(3-methylquinoxalin-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XSKMPAMWIPHPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6S/c1-6-9(10-15-16-11(18)17(10)12)14-8-5-3-2-4-7(8)13-6/h2-5H,12H2,1H3,(H,16,18).
What are the key properties of 4-amino-3-(3-methylquinoxalin-2-yl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(3-methylquinoxalin-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 258.31 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-methylquinoxalin-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 45034798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).