ethane;2-methylfuran;1-methylimidazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;bis(1-methylpyrazole);2-methylpyridine;3-methyl-1,2-thiazole;4-methyl-1,3-thiazole;3-methylthiophene;1-methyl-1,2,4-triazole

C57H92N14O3S3 — CID 157271870

IUPACethane;2-methylfuran;1-methylimidazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;bis(1-methylpyrazole);2-methylpyridine;3-methyl-1,2-thiazole;4-methyl-1,3-thiazole;3-methylthiophene;1-methyl-1,2,4-triazole
SMILESCC.CC.CC.CC.CC.Cc1ccccn1.Cc1ccco1.Cc1ccon1.Cc1ccsc1.Cc1ccsn1.Cc1cnoc1.Cc1cscn1.Cn1cccn1.Cn1cccn1.Cn1ccnc1.Cn1cncn1
InChIInChI=1S/C6H7N.C5H6O.C5H6S.3C4H6N2.2C4H5NO.2C4H5NS.C3H5N3.5C2H6/c1-6-4-2-3-5-7-6;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-6-3-2-5-4-6;2*1-6-4-2-3-5-6;1-4-2-5-6-3-4;1-4-2-3-6-5-4;1-4-2-6-3-5-4;1-4-2-3-6-5-4;1-6-3-4-2-5-6;5*1-2/h2-5H,1H3;5*2-4H,1H3;5*2-3H,1H3;5*1-2H3
InChIKeyAYQDNIICRBYCJD-UHFFFAOYSA-N
MW1117.66 g/mol
LogP16.11
Rot. Bonds

About ethane;2-methylfuran;1-methylimidazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;bis(1-methylpyrazole);2-methylpyridine;3-methyl-1,2-thiazole;4-methyl-1,3-thiazole;3-methylthiophene;1-methyl-1,2,4-triazole

ethane;2-methylfuran;1-methylimidazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;bis(1-methylpyrazole);2-methylpyridine;3-methyl-1,2-thiazole;4-methyl-1,3-thiazole;3-methylthiophene;1-methyl-1,2,4-triazole (PubChem CID 157271870) has the molecular formula C57H92N14O3S3 and a molecular weight of 1117.66 g/mol. Its IUPAC name is ethane;2-methylfuran;1-methylimidazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;bis(1-methylpyrazole);2-methylpyridine;3-methyl-1,2-thiazole;4-methyl-1,3-thiazole;3-methylthiophene;1-methyl-1,2,4-triazole.

Molecular Properties

Compound Nameethane;2-methylfuran;1-methylimidazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;bis(1-methylpyrazole);2-methylpyridine;3-methyl-1,2-thiazole;4-methyl-1,3-thiazole;3-methylthiophene;1-methyl-1,2,4-triazole
PubChem CID157271870
Molecular FormulaC57H92N14O3S3
Molecular Weight1117.66 g/mol
Exact Mass1116.66
IUPAC Nameethane;2-methylfuran;1-methylimidazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;bis(1-methylpyrazole);2-methylpyridine;3-methyl-1,2-thiazole;4-methyl-1,3-thiazole;3-methylthiophene;1-methyl-1,2,4-triazole
SMILESCC.CC.CC.CC.CC.Cc1ccccn1.Cc1ccco1.Cc1ccon1.Cc1ccsc1.Cc1ccsn1.Cc1cnoc1.Cc1cscn1.Cn1cccn1.Cn1cccn1.Cn1ccnc1.Cn1cncn1
InChIInChI=1S/C6H7N.C5H6O.C5H6S.3C4H6N2.2C4H5NO.2C4H5NS.C3H5N3.5C2H6/c1-6-4-2-3-5-7-6;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-6-3-2-5-4-6;2*1-6-4-2-3-5-6;1-4-2-5-6-3-4;1-4-2-3-6-5-4;1-4-2-6-3-5-4;1-4-2-3-6-5-4;1-6-3-4-2-5-6;5*1-2/h2-5H,1H3;5*2-4H,1H3;5*2-3H,1H3;5*1-2H3
InChIKeyAYQDNIICRBYCJD-UHFFFAOYSA-N
XLogP16.11
TPSA188.04 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.66
LogP ≤ 516.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze ethane;2-methylfuran;1-methylimidazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;bis(1-methylpyrazole);2-methylpyridine;3-methyl-1,2-thiazole;4-methyl-1,3-thiazole;3-methylthiophene;1-methyl-1,2,4-triazole with MolForge

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Related Compounds

3-Chloro-2-methylthiophene;2,3-dimethylfuran;4,5-dimethyl-2-phenyltriazole;1,2-dimethylpyrrole;4,5-dimethylthiadiazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3-dimethyl-4-(trifluoromethyl)pyridine;5-methyl-1,2-oxazole;2-methylpyrazine;5-methyl-4-(trifluoromethyl)pyrimidine;1,4,5-trimethylimidazole
CID 158002845
3-Chloro-2-methylthiophene;2,4-dichloro-5-methyl-1,3-thiazole;2,5-dichloro-4-methyl-1,3-thiazole;2,3-dimethylfuran;4,5-dimethyl-2-phenyltriazole;1,2-dimethylpyrrole;4,5-dimethylthiadiazole;2-methylpyrazine;5-methyl-4-(trifluoromethyl)pyrimidine;1,4,5-trimethylimidazole
CID 159208699
1,5-Dimethylimidazole;3,4-dimethyl-1,2-oxazole;3,5-dimethyl-1,2-oxazole;4,5-dimethyl-1,2-oxazole;4,5-dimethylthiadiazole;2,3-dimethylthiophene;2,4-dimethyl-5-(trifluoromethyl)-1,3-oxazole;1-ethyl-3,5-dimethylpyrazole;methane;5-methyl-1,2-oxazole;4-methylthiadiazole;5-methylthiadiazole;2-methyl-1,3-thiazole;3-methyl-1,2-thiazole;4-methyl-1,2-thiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;3,4,5-trimethyl-1,2-oxazole;1,3,5-trimethylpyrazole;2,4,5-trimethyl-1,3-thiazole
CID 162145101
bis(4,5-dimethyloxadiazole);1,3-dimethylpyrrole;4,5-dimethyl-2H-triazole;ethane;methane;2-methylfuran;3-methylfuran;2-methyl-1H-imidazole;5-methyl-1H-imidazole;2-methyl-1,3,4-oxadiazole;2-methyl-1,3-oxazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;2-methyl-1H-pyrrole;2-methyl-1,3,4-thiadiazole;3-methyl-1,2,4-thiadiazole;4-methylthiadiazole;5-methylthiadiazole;5-methyl-1,2,4-thiadiazole;2-methyl-1,3-thiazole;3-methyl-1,2-thiazole;4-methyl-1,2-thiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene
CID 157089703
4-Tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;ethane;furan;1-methylimidazole;hexadecakis(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene
CID 157206232
ethane;2-methylfuran;2-methyl-1H-imidazole;5-methyl-1H-imidazole;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;1-methylpyrazole;5-methyl-1H-pyrazole;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;bis(5-methyl-1H-1,2,4-triazole)
CID 157215772
4-Tert-butyl-2-ethenyl-1-methylimidazole;5-tert-butyl-2-ethenyl-1-methylimidazole;5-tert-butyl-3-ethenyl-1-methylpyrazole;4-tert-butyl-2-ethenyl-1,3-oxazole;4-tert-butyl-3-ethenyl-1,2-oxazole;5-tert-butyl-2-ethenyl-1,3-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole
CID 157257827
ethane;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
CID 157263132
2-propan-2-ylfuran;3-propan-2-ylfuran;1-propan-2-ylimidazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;bis(2-propan-2-ylpyrazine);1-propan-2-ylpyrazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-3H-pyrrole;4-propan-2-yl-3H-pyrrole;2-propan-2-yltetrazole;5-propan-2-yl-2H-tetrazole;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;1-propan-2-yl-1,2,4-triazole;4-propan-2-yl-1,2,4-triazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole
CID 157292200
1-tert-butylcyclopenta-1,3-diene;2-tert-butylcyclopenta-1,3-diene;2-tert-butylfuran;3-tert-butylfuran;1-tert-butylimidazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;4-tert-butyl-3H-pyrazole;1-tert-butylpyrrole;2-tert-butyl-3H-pyrrole;3-tert-butyl-2H-pyrrole;4-tert-butyl-2H-pyrrole;4-tert-butyl-3H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;3-tert-butyl-1,2-thiazole;4-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene;3-tert-butylthiophene;1-tert-butyltriazole
CID 157320525
2,4-Dimethylfuran;2,4-dimethylthiophene;ethane;methane;bis(1,2,4,5-tetramethylimidazole);1,3,4,5-tetramethylpyrazole;2,4,5-trimethyl-1,3-oxazole;3,4,5-trimethyl-1,2-oxazole;bis(1,2,4-trimethylpyrrole);2,4,5-trimethyl-1,3-thiazole;3,4,5-trimethyl-1,2-thiazole;1,3,5-trimethyl-1,2,4-triazole
CID 157346164
Bis(3,5-dimethyl-2,4-diaza-1-azanidacyclopenta-2,4-diene);3,4-dimethyl-1,2,5-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;4,5-dimethylthiadiazole;ethane;2-methylfuran;4-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methylpyrazine;5-methylpyrimidine;5-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;bis(yttrium)
CID 157349069

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylfuran;1-methylimidazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;bis(1-methylpyrazole);2-methylpyridine;3-methyl-1,2-thiazole;4-methyl-1,3-thiazole;3-methylthiophene;1-methyl-1,2,4-triazole?
The IUPAC name of ethane;2-methylfuran;1-methylimidazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;bis(1-methylpyrazole);2-methylpyridine;3-methyl-1,2-thiazole;4-methyl-1,3-thiazole;3-methylthiophene;1-methyl-1,2,4-triazole (CID 157271870) is ethane;2-methylfuran;1-methylimidazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;bis(1-methylpyrazole);2-methylpyridine;3-methyl-1,2-thiazole;4-methyl-1,3-thiazole;3-methylthiophene;1-methyl-1,2,4-triazole.
What is the SMILES notation for ethane;2-methylfuran;1-methylimidazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;bis(1-methylpyrazole);2-methylpyridine;3-methyl-1,2-thiazole;4-methyl-1,3-thiazole;3-methylthiophene;1-methyl-1,2,4-triazole?
The canonical SMILES for ethane;2-methylfuran;1-methylimidazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;bis(1-methylpyrazole);2-methylpyridine;3-methyl-1,2-thiazole;4-methyl-1,3-thiazole;3-methylthiophene;1-methyl-1,2,4-triazole is CC.CC.CC.CC.CC.Cc1ccccn1.Cc1ccco1.Cc1ccon1.Cc1ccsc1.Cc1ccsn1.Cc1cnoc1.Cc1cscn1.Cn1cccn1.Cn1cccn1.Cn1ccnc1.Cn1cncn1.
What is the InChIKey of ethane;2-methylfuran;1-methylimidazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;bis(1-methylpyrazole);2-methylpyridine;3-methyl-1,2-thiazole;4-methyl-1,3-thiazole;3-methylthiophene;1-methyl-1,2,4-triazole?
The InChIKey is AYQDNIICRBYCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C5H6O.C5H6S.3C4H6N2.2C4H5NO.2C4H5NS.C3H5N3.5C2H6/c1-6-4-2-3-5-7-6;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-6-3-2-5-4-6;2*1-6-4-2-3-5-6;1-4-2-5-6-3-4;1-4-2-3-6-5-4;1-4-2-6-3-5-4;1-4-2-3-6-5-4;1-6-3-4-2-5-6;5*1-2/h2-5H,1H3;5*2-4H,1H3;5*2-3H,1H3;5*1-2H3.
What are the key properties of ethane;2-methylfuran;1-methylimidazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;bis(1-methylpyrazole);2-methylpyridine;3-methyl-1,2-thiazole;4-methyl-1,3-thiazole;3-methylthiophene;1-methyl-1,2,4-triazole?
ethane;2-methylfuran;1-methylimidazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;bis(1-methylpyrazole);2-methylpyridine;3-methyl-1,2-thiazole;4-methyl-1,3-thiazole;3-methylthiophene;1-methyl-1,2,4-triazole has a molecular weight of 1117.66 g/mol, XLogP of 16.11, 0 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylfuran;1-methylimidazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;bis(1-methylpyrazole);2-methylpyridine;3-methyl-1,2-thiazole;4-methyl-1,3-thiazole;3-methylthiophene;1-methyl-1,2,4-triazole is sourced from PubChem (CID 157271870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).