2-methyl-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]quinoxaline

C18H15N5S — CID 1276773

IUPAC2-methyl-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]quinoxaline
SMILESCc1ccc(-c2nc(Sc3nc4ccccc4nc3C)n[nH]2)cc1
InChIInChI=1S/C18H15N5S/c1-11-7-9-13(10-8-11)16-21-18(23-22-16)24-17-12(2)19-14-5-3-4-6-15(14)20-17/h3-10H,1-2H3,(H,21,22,23)
InChIKeySSIIHHKJGVAPDM-UHFFFAOYSA-N
MW333.42 g/mol
LogP4.18
Rot. Bonds3

About 2-methyl-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]quinoxaline

2-methyl-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]quinoxaline (PubChem CID 1276773) has the molecular formula C18H15N5S and a molecular weight of 333.42 g/mol. Its IUPAC name is 2-methyl-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]quinoxaline.

Molecular Properties

Compound Name2-methyl-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]quinoxaline
PubChem CID1276773
Molecular FormulaC18H15N5S
Molecular Weight333.42 g/mol
Exact Mass333.10
IUPAC Name2-methyl-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]quinoxaline
SMILESCc1ccc(-c2nc(Sc3nc4ccccc4nc3C)n[nH]2)cc1
InChIInChI=1S/C18H15N5S/c1-11-7-9-13(10-8-11)16-21-18(23-22-16)24-17-12(2)19-14-5-3-4-6-15(14)20-17/h3-10H,1-2H3,(H,21,22,23)
InChIKeySSIIHHKJGVAPDM-UHFFFAOYSA-N
XLogP4.18
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]quinoxaline with MolForge

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Related Compounds

5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole
CID 7557018
5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole
CID 8951172
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 5030402
5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole
CID 2748790
3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 40566743
5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole;dihydrate
CID 139081051
3-benzhydrylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7906363
2-(3-methylquinoxalin-2-yl)sulfanylphenol
CID 55067487
(2S)-1-(4-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7556461
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7818724
4-(3-methylquinoxalin-2-yl)sulfanylaniline
CID 62375535

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]quinoxaline?
The IUPAC name of 2-methyl-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]quinoxaline (CID 1276773) is 2-methyl-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]quinoxaline.
What is the SMILES notation for 2-methyl-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]quinoxaline?
The canonical SMILES for 2-methyl-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]quinoxaline is Cc1ccc(-c2nc(Sc3nc4ccccc4nc3C)n[nH]2)cc1.
What is the InChIKey of 2-methyl-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]quinoxaline?
The InChIKey is SSIIHHKJGVAPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5S/c1-11-7-9-13(10-8-11)16-21-18(23-22-16)24-17-12(2)19-14-5-3-4-6-15(14)20-17/h3-10H,1-2H3,(H,21,22,23).
What are the key properties of 2-methyl-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]quinoxaline?
2-methyl-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]quinoxaline has a molecular weight of 333.42 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]quinoxaline is sourced from PubChem (CID 1276773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).