4-ethyl-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1H-1,2,4-triazole-5-thione

C13H17N5S — CID 55236144

IUPAC4-ethyl-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N2CCN(C)c3ccccc32)n[nH]c1=S
InChIInChI=1S/C13H17N5S/c1-3-17-12(14-15-13(17)19)18-9-8-16(2)10-6-4-5-7-11(10)18/h4-7H,3,8-9H2,1-2H3,(H,15,19)
InChIKeyIKYPSYJWMDOXHW-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.55
Rot. Bonds2

About 4-ethyl-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1H-1,2,4-triazole-5-thione

4-ethyl-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 55236144) has the molecular formula C13H17N5S and a molecular weight of 275.38 g/mol. Its IUPAC name is 4-ethyl-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID55236144
Molecular FormulaC13H17N5S
Molecular Weight275.38 g/mol
Exact Mass275.12
IUPAC Name4-ethyl-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N2CCN(C)c3ccccc32)n[nH]c1=S
InChIInChI=1S/C13H17N5S/c1-3-17-12(14-15-13(17)19)18-9-8-16(2)10-6-4-5-7-11(10)18/h4-7H,3,8-9H2,1-2H3,(H,15,19)
InChIKeyIKYPSYJWMDOXHW-UHFFFAOYSA-N
XLogP2.55
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1H-1,2,4-triazole-5-thione (CID 55236144) is 4-ethyl-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1H-1,2,4-triazole-5-thione is CCn1c(N2CCN(C)c3ccccc32)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IKYPSYJWMDOXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S/c1-3-17-12(14-15-13(17)19)18-9-8-16(2)10-6-4-5-7-11(10)18/h4-7H,3,8-9H2,1-2H3,(H,15,19).
What are the key properties of 4-ethyl-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 275.38 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 55236144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).