ethane;2-methylfuran;1-methylimidazole;1-methylpyrazole;2-methylpyridine;1-methylpyrrole;2-methylthiophene;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole

C51H96N12OS — CID 161124943

IUPACethane;2-methylfuran;1-methylimidazole;1-methylpyrazole;2-methylpyridine;1-methylpyrrole;2-methylthiophene;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccn1.Cc1ccco1.Cc1cccs1.Cn1cccc1.Cn1cccn1.Cn1ccnc1.Cn1cncn1.Cn1cnnc1
InChIInChI=1S/C6H7N.C5H7N.C5H6O.C5H6S.2C4H6N2.2C3H5N3.8C2H6/c1-6-4-2-3-5-7-6;1-6-4-2-3-5-6;2*1-5-3-2-4-6-5;1-6-3-2-5-4-6;1-6-4-2-3-5-6;1-6-2-4-5-3-6;1-6-3-4-2-5-6;8*1-2/h2-5H,1H3;2-5H,1H3;4*2-4H,1H3;2*2-3H,1H3;8*1-2H3
InChIKeyULLAVAFNZUZYET-UHFFFAOYSA-N
MW925.48 g/mol
LogP14.74
Rot. Bonds

About ethane;2-methylfuran;1-methylimidazole;1-methylpyrazole;2-methylpyridine;1-methylpyrrole;2-methylthiophene;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole

ethane;2-methylfuran;1-methylimidazole;1-methylpyrazole;2-methylpyridine;1-methylpyrrole;2-methylthiophene;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole (PubChem CID 161124943) has the molecular formula C51H96N12OS and a molecular weight of 925.48 g/mol. Its IUPAC name is ethane;2-methylfuran;1-methylimidazole;1-methylpyrazole;2-methylpyridine;1-methylpyrrole;2-methylthiophene;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole.

Molecular Properties

Compound Nameethane;2-methylfuran;1-methylimidazole;1-methylpyrazole;2-methylpyridine;1-methylpyrrole;2-methylthiophene;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole
PubChem CID161124943
Molecular FormulaC51H96N12OS
Molecular Weight925.48 g/mol
Exact Mass924.76
IUPAC Nameethane;2-methylfuran;1-methylimidazole;1-methylpyrazole;2-methylpyridine;1-methylpyrrole;2-methylthiophene;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccn1.Cc1ccco1.Cc1cccs1.Cn1cccc1.Cn1cccn1.Cn1ccnc1.Cn1cncn1.Cn1cnnc1
InChIInChI=1S/C6H7N.C5H7N.C5H6O.C5H6S.2C4H6N2.2C3H5N3.8C2H6/c1-6-4-2-3-5-7-6;1-6-4-2-3-5-6;2*1-5-3-2-4-6-5;1-6-3-2-5-4-6;1-6-4-2-3-5-6;1-6-2-4-5-3-6;1-6-3-4-2-5-6;8*1-2/h2-5H,1H3;2-5H,1H3;4*2-4H,1H3;2*2-3H,1H3;8*1-2H3
InChIKeyULLAVAFNZUZYET-UHFFFAOYSA-N
XLogP14.74
TPSA128.02 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.48
LogP ≤ 514.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze ethane;2-methylfuran;1-methylimidazole;1-methylpyrazole;2-methylpyridine;1-methylpyrrole;2-methylthiophene;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole with MolForge

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Related Compounds

3-[5-(Furan-3-yl)thiophen-2-yl]-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine
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(5Z)-5-(furan-2-ylmethylidene)-2-[3-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 122183068
2,5-Dimethylfuran;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1-phenylpyrrole;3,5-dimethyl-4-phenyl-1,2,4-triazole;2,5-dimethylthiophene;2,4-dimethyl-1,3,5-triazine;3,5-dimethyl-1-(trifluoromethyl)pyrazole;2,5-dimethyl-1-(trifluoromethyl)pyrrole;3,5-dimethyl-4-(trifluoromethyl)-1,2,4-triazole;2,4,6-trimethyl-1,3,5-triazine
CID 157813574
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
N,N-diethyl-5-[(6-methyl-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene)methyl]-1,3-thiazol-2-amine;7-(furan-2-ylmethylidene)-6-methyl-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazole
CID 91486337
1-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-1-thiophen-2-yl-1,3-thiazole
CID 141360161
3-[[6-(furan-2-ylmethylidene)-4-(1H-pyrrol-2-ylmethylidene)-5-(thiophen-2-ylmethylidene)-1H-pyrimidin-2-yl]methylidene]-5-(1H-imidazol-2-ylmethylidene)-6-(1H-pyrazol-3-ylmethylidene)-4-(pyridin-2-ylmethylidene)pyridazine
CID 151616737
2,5-Dimethylfuran;1,5-dimethylpyrazole;1,2-dimethylpyrrole;2-methylfuran;2-methyl-1,3-oxazole;2-methylpyrazine;2-methylpyridine;2-methylpyrimidine;2-methyl-1,3-thiazole
CID 157063733
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
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Furan;1-methylimidazole;1-methylpyrrole;pyrazine;pyridazine;pyridine;pyrimidine;thiophene
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3,5-dimethyl-1,2,4-oxadiazole;bis(3,5-dimethyl-1,2-oxazole);1,3-dimethylpyrazole;1,5-dimethylpyrazole;2,4-dimethyl-1,3-thiazole;1,3-dimethyl-1,2,4-triazole;1,4-dimethyltriazole;1,5-dimethyltriazole;1-methylcyclopenta-1,3-diene;2-methylfuran;2-methylpyrazine;4-methyl-3H-pyrazole;2-methylpyridine;4-methyl-2H-pyrrole;bis(5-methyl-3H-pyrrole);5-methyl-4H-triazole
CID 157492043
1,2-dimethylimidazole;ethane;methane;2-methylfuran;1-methylimidazole;1-methyltetrazole;5-methyl-2H-tetrazole;2-methylthiophene;1-methyl-1,2,4-triazole;pyridine;toluene
CID 157643595

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylfuran;1-methylimidazole;1-methylpyrazole;2-methylpyridine;1-methylpyrrole;2-methylthiophene;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole?
The IUPAC name of ethane;2-methylfuran;1-methylimidazole;1-methylpyrazole;2-methylpyridine;1-methylpyrrole;2-methylthiophene;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole (CID 161124943) is ethane;2-methylfuran;1-methylimidazole;1-methylpyrazole;2-methylpyridine;1-methylpyrrole;2-methylthiophene;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole.
What is the SMILES notation for ethane;2-methylfuran;1-methylimidazole;1-methylpyrazole;2-methylpyridine;1-methylpyrrole;2-methylthiophene;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole?
The canonical SMILES for ethane;2-methylfuran;1-methylimidazole;1-methylpyrazole;2-methylpyridine;1-methylpyrrole;2-methylthiophene;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole is CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccn1.Cc1ccco1.Cc1cccs1.Cn1cccc1.Cn1cccn1.Cn1ccnc1.Cn1cncn1.Cn1cnnc1.
What is the InChIKey of ethane;2-methylfuran;1-methylimidazole;1-methylpyrazole;2-methylpyridine;1-methylpyrrole;2-methylthiophene;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole?
The InChIKey is ULLAVAFNZUZYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C5H7N.C5H6O.C5H6S.2C4H6N2.2C3H5N3.8C2H6/c1-6-4-2-3-5-7-6;1-6-4-2-3-5-6;2*1-5-3-2-4-6-5;1-6-3-2-5-4-6;1-6-4-2-3-5-6;1-6-2-4-5-3-6;1-6-3-4-2-5-6;8*1-2/h2-5H,1H3;2-5H,1H3;4*2-4H,1H3;2*2-3H,1H3;8*1-2H3.
What are the key properties of ethane;2-methylfuran;1-methylimidazole;1-methylpyrazole;2-methylpyridine;1-methylpyrrole;2-methylthiophene;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole?
ethane;2-methylfuran;1-methylimidazole;1-methylpyrazole;2-methylpyridine;1-methylpyrrole;2-methylthiophene;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole has a molecular weight of 925.48 g/mol, XLogP of 14.74, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylfuran;1-methylimidazole;1-methylpyrazole;2-methylpyridine;1-methylpyrrole;2-methylthiophene;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole is sourced from PubChem (CID 161124943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).