6,7-dichloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[(E)-2-phenylethenyl]quinoxaline

C19H13Cl2N5S — CID 20821213

IUPAC6,7-dichloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[(E)-2-phenylethenyl]quinoxaline
SMILESCc1nc(Sc2nc3cc(Cl)c(Cl)cc3nc2/C=C/c2ccccc2)n[nH]1
InChIInChI=1S/C19H13Cl2N5S/c1-11-22-19(26-25-11)27-18-15(8-7-12-5-3-2-4-6-12)23-16-9-13(20)14(21)10-17(16)24-18/h2-10H,1H3,(H,22,25,26)/b8-7+
InChIKeyJYDFRLLFNMKFLD-BQYQJAHWSA-N
MW414.32 g/mol
LogP5.68
Rot. Bonds4

About 6,7-dichloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[(E)-2-phenylethenyl]quinoxaline

6,7-dichloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[(E)-2-phenylethenyl]quinoxaline (PubChem CID 20821213) has the molecular formula C19H13Cl2N5S and a molecular weight of 414.32 g/mol. Its IUPAC name is 6,7-dichloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[(E)-2-phenylethenyl]quinoxaline.

Molecular Properties

Compound Name6,7-dichloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[(E)-2-phenylethenyl]quinoxaline
PubChem CID20821213
Molecular FormulaC19H13Cl2N5S
Molecular Weight414.32 g/mol
Exact Mass413.03
IUPAC Name6,7-dichloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[(E)-2-phenylethenyl]quinoxaline
SMILESCc1nc(Sc2nc3cc(Cl)c(Cl)cc3nc2/C=C/c2ccccc2)n[nH]1
InChIInChI=1S/C19H13Cl2N5S/c1-11-22-19(26-25-11)27-18-15(8-7-12-5-3-2-4-6-12)23-16-9-13(20)14(21)10-17(16)24-18/h2-10H,1H3,(H,22,25,26)/b8-7+
InChIKeyJYDFRLLFNMKFLD-BQYQJAHWSA-N
XLogP5.68
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.32
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[(E)-2-phenylethenyl]quinoxaline?
The IUPAC name of 6,7-dichloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[(E)-2-phenylethenyl]quinoxaline (CID 20821213) is 6,7-dichloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[(E)-2-phenylethenyl]quinoxaline.
What is the SMILES notation for 6,7-dichloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[(E)-2-phenylethenyl]quinoxaline?
The canonical SMILES for 6,7-dichloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[(E)-2-phenylethenyl]quinoxaline is Cc1nc(Sc2nc3cc(Cl)c(Cl)cc3nc2/C=C/c2ccccc2)n[nH]1.
What is the InChIKey of 6,7-dichloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[(E)-2-phenylethenyl]quinoxaline?
The InChIKey is JYDFRLLFNMKFLD-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H13Cl2N5S/c1-11-22-19(26-25-11)27-18-15(8-7-12-5-3-2-4-6-12)23-16-9-13(20)14(21)10-17(16)24-18/h2-10H,1H3,(H,22,25,26)/b8-7+.
What are the key properties of 6,7-dichloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[(E)-2-phenylethenyl]quinoxaline?
6,7-dichloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[(E)-2-phenylethenyl]quinoxaline has a molecular weight of 414.32 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[(E)-2-phenylethenyl]quinoxaline is sourced from PubChem (CID 20821213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).