bis(4,5-dimethyl-1,3-oxazole);2,5-dimethyltetrazole;bis(4,5-dimethyl-1,3-thiazole);1,5-dimethyl-1,2,4-triazole;ethane;2-methylpyridine;tris(4-methyl-2H-triazole)

C50H87N21O2S2 — CID 160830408

IUPACbis(4,5-dimethyl-1,3-oxazole);2,5-dimethyltetrazole;bis(4,5-dimethyl-1,3-thiazole);1,5-dimethyl-1,2,4-triazole;ethane;2-methylpyridine;tris(4-methyl-2H-triazole)
SMILESCC.CC.CC.CC.Cc1ccccn1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1ncnn1C.Cc1ncoc1C.Cc1ncoc1C.Cc1ncsc1C.Cc1ncsc1C.Cc1nnn(C)n1
InChIInChI=1S/C6H7N.2C5H7NO.2C5H7NS.C4H7N3.C3H6N4.3C3H5N3.4C2H6/c1-6-4-2-3-5-7-6;4*1-4-5(2)7-3-6-4;1-4-5-3-6-7(4)2;1-3-4-6-7(2)5-3;3*1-3-2-4-6-5-3;4*1-2/h2-5H,1H3;5*3H,1-2H3;1-2H3;3*2H,1H3,(H,4,5,6);4*1-2H3
InChIKeySGSNLHHLSQWTPX-UHFFFAOYSA-N
MW1078.52 g/mol
LogP11.58
Rot. Bonds

About bis(4,5-dimethyl-1,3-oxazole);2,5-dimethyltetrazole;bis(4,5-dimethyl-1,3-thiazole);1,5-dimethyl-1,2,4-triazole;ethane;2-methylpyridine;tris(4-methyl-2H-triazole)

bis(4,5-dimethyl-1,3-oxazole);2,5-dimethyltetrazole;bis(4,5-dimethyl-1,3-thiazole);1,5-dimethyl-1,2,4-triazole;ethane;2-methylpyridine;tris(4-methyl-2H-triazole) (PubChem CID 160830408) has the molecular formula C50H87N21O2S2 and a molecular weight of 1078.52 g/mol. Its IUPAC name is bis(4,5-dimethyl-1,3-oxazole);2,5-dimethyltetrazole;bis(4,5-dimethyl-1,3-thiazole);1,5-dimethyl-1,2,4-triazole;ethane;2-methylpyridine;tris(4-methyl-2H-triazole).

Molecular Properties

Compound Namebis(4,5-dimethyl-1,3-oxazole);2,5-dimethyltetrazole;bis(4,5-dimethyl-1,3-thiazole);1,5-dimethyl-1,2,4-triazole;ethane;2-methylpyridine;tris(4-methyl-2H-triazole)
PubChem CID160830408
Molecular FormulaC50H87N21O2S2
Molecular Weight1078.52 g/mol
Exact Mass1077.68
IUPAC Namebis(4,5-dimethyl-1,3-oxazole);2,5-dimethyltetrazole;bis(4,5-dimethyl-1,3-thiazole);1,5-dimethyl-1,2,4-triazole;ethane;2-methylpyridine;tris(4-methyl-2H-triazole)
SMILESCC.CC.CC.CC.Cc1ccccn1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1ncnn1C.Cc1ncoc1C.Cc1ncoc1C.Cc1ncsc1C.Cc1ncsc1C.Cc1nnn(C)n1
InChIInChI=1S/C6H7N.2C5H7NO.2C5H7NS.C4H7N3.C3H6N4.3C3H5N3.4C2H6/c1-6-4-2-3-5-7-6;4*1-4-5(2)7-3-6-4;1-4-5-3-6-7(4)2;1-3-4-6-7(2)5-3;3*1-3-2-4-6-5-3;4*1-2/h2-5H,1H3;5*3H,1-2H3;1-2H3;3*2H,1H3,(H,4,5,6);4*1-2H3
InChIKeySGSNLHHLSQWTPX-UHFFFAOYSA-N
XLogP11.58
TPSA289.75 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.52
LogP ≤ 511.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Analyze bis(4,5-dimethyl-1,3-oxazole);2,5-dimethyltetrazole;bis(4,5-dimethyl-1,3-thiazole);1,5-dimethyl-1,2,4-triazole;ethane;2-methylpyridine;tris(4-methyl-2H-triazole) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4,5-dimethyl-1,3-oxazole);2,5-dimethyltetrazole;bis(4,5-dimethyl-1,3-thiazole);1,5-dimethyl-1,2,4-triazole;ethane;2-methylpyridine;tris(4-methyl-2H-triazole)?
The IUPAC name of bis(4,5-dimethyl-1,3-oxazole);2,5-dimethyltetrazole;bis(4,5-dimethyl-1,3-thiazole);1,5-dimethyl-1,2,4-triazole;ethane;2-methylpyridine;tris(4-methyl-2H-triazole) (CID 160830408) is bis(4,5-dimethyl-1,3-oxazole);2,5-dimethyltetrazole;bis(4,5-dimethyl-1,3-thiazole);1,5-dimethyl-1,2,4-triazole;ethane;2-methylpyridine;tris(4-methyl-2H-triazole).
What is the SMILES notation for bis(4,5-dimethyl-1,3-oxazole);2,5-dimethyltetrazole;bis(4,5-dimethyl-1,3-thiazole);1,5-dimethyl-1,2,4-triazole;ethane;2-methylpyridine;tris(4-methyl-2H-triazole)?
The canonical SMILES for bis(4,5-dimethyl-1,3-oxazole);2,5-dimethyltetrazole;bis(4,5-dimethyl-1,3-thiazole);1,5-dimethyl-1,2,4-triazole;ethane;2-methylpyridine;tris(4-methyl-2H-triazole) is CC.CC.CC.CC.Cc1ccccn1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1ncnn1C.Cc1ncoc1C.Cc1ncoc1C.Cc1ncsc1C.Cc1ncsc1C.Cc1nnn(C)n1.
What is the InChIKey of bis(4,5-dimethyl-1,3-oxazole);2,5-dimethyltetrazole;bis(4,5-dimethyl-1,3-thiazole);1,5-dimethyl-1,2,4-triazole;ethane;2-methylpyridine;tris(4-methyl-2H-triazole)?
The InChIKey is SGSNLHHLSQWTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.2C5H7NO.2C5H7NS.C4H7N3.C3H6N4.3C3H5N3.4C2H6/c1-6-4-2-3-5-7-6;4*1-4-5(2)7-3-6-4;1-4-5-3-6-7(4)2;1-3-4-6-7(2)5-3;3*1-3-2-4-6-5-3;4*1-2/h2-5H,1H3;5*3H,1-2H3;1-2H3;3*2H,1H3,(H,4,5,6);4*1-2H3.
What are the key properties of bis(4,5-dimethyl-1,3-oxazole);2,5-dimethyltetrazole;bis(4,5-dimethyl-1,3-thiazole);1,5-dimethyl-1,2,4-triazole;ethane;2-methylpyridine;tris(4-methyl-2H-triazole)?
bis(4,5-dimethyl-1,3-oxazole);2,5-dimethyltetrazole;bis(4,5-dimethyl-1,3-thiazole);1,5-dimethyl-1,2,4-triazole;ethane;2-methylpyridine;tris(4-methyl-2H-triazole) has a molecular weight of 1078.52 g/mol, XLogP of 11.58, 0 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,5-dimethyl-1,3-oxazole);2,5-dimethyltetrazole;bis(4,5-dimethyl-1,3-thiazole);1,5-dimethyl-1,2,4-triazole;ethane;2-methylpyridine;tris(4-methyl-2H-triazole) is sourced from PubChem (CID 160830408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).