ethane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyltriazole

C29H59N11 — CID 157467477

IUPACethane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyltriazole
SMILESCC.CC.CC.CC.CC.Cn1cccc1.Cn1cccn1.Cn1ccnc1.Cn1ccnn1.Cn1nccn1
InChIInChI=1S/C5H7N.2C4H6N2.2C3H5N3.5C2H6/c1-6-4-2-3-5-6;1-6-3-2-5-4-6;1-6-4-2-3-5-6;1-6-3-2-4-5-6;1-6-4-2-3-5-6;5*1-2/h2-5H,1H3;2*2-4H,1H3;2*2-3H,1H3;5*1-2H3
InChIKeyBUQMHDWZBRXRSY-UHFFFAOYSA-N
MW561.87 g/mol
LogP6.63
Rot. Bonds

About ethane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyltriazole

ethane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyltriazole (PubChem CID 157467477) has the molecular formula C29H59N11 and a molecular weight of 561.87 g/mol. Its IUPAC name is ethane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyltriazole.

Molecular Properties

Compound Nameethane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyltriazole
PubChem CID157467477
Molecular FormulaC29H59N11
Molecular Weight561.87 g/mol
Exact Mass561.50
IUPAC Nameethane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyltriazole
SMILESCC.CC.CC.CC.CC.Cn1cccc1.Cn1cccn1.Cn1ccnc1.Cn1ccnn1.Cn1nccn1
InChIInChI=1S/C5H7N.2C4H6N2.2C3H5N3.5C2H6/c1-6-4-2-3-5-6;1-6-3-2-5-4-6;1-6-4-2-3-5-6;1-6-3-2-4-5-6;1-6-4-2-3-5-6;5*1-2/h2-5H,1H3;2*2-4H,1H3;2*2-3H,1H3;5*1-2H3
InChIKeyBUQMHDWZBRXRSY-UHFFFAOYSA-N
XLogP6.63
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500561.87
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

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CID 139190196
2-[(4-Pyrrol-1-ylpyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazole
CID 86769272
1H-imidazole;1H-pyrazole;1H-pyrrole;2H-tetrazole;2H-triazole
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CID 71250199
1-[2-Imidazol-1-yl-4-pyrrol-1-yl-6-(1,2,4-triazol-4-yl)heptan-3-yl]-1,2,4-triazole
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1H-imidazole;1H-pyrazole;bis(1H-pyrrole);2H-triazole
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1-Propan-2-yl-4,5-dihydroimidazole;3-propan-2-yl-1,2-dihydroimidazole;2-propan-2-yl-3,4-dihydropyrazole;bis(1-propan-2-yl-2,3-dihydropyrrole);1-propan-2-yl-2,5-dihydropyrrole;1-propan-2-ylimidazole;1-propan-2-ylimidazolidine;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;bis(1-propan-2-ylpyrrolidine)
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2,5-dimethyltetrazole;ethane;methane;bis(1-methylpyrazole);1-methylpyrrole;1-methyltriazole;2-methyl-1H-1,2,4-triazol-2-ium
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1,4-Dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;1,3-dimethylpyrrole;ethane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole
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2,3-dihydro-1H-pyrrole;2,5-dihydro-1H-pyrrole;ethane;1H-imidazole;1H-pyrazole;1H-pyrrole
CID 157291737
4-Methyl-1-propan-2-ylimidazole;3-methyl-1-propan-2-ylpyrazole;4-methyl-1-propan-2-ylpyrazole;4-methyl-1-propan-2-yltriazole;1-propan-2-ylpyrazole;1-propan-2-yltriazole
CID 157323392

Frequently Asked Questions

What is the IUPAC name of ethane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyltriazole?
The IUPAC name of ethane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyltriazole (CID 157467477) is ethane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyltriazole.
What is the SMILES notation for ethane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyltriazole?
The canonical SMILES for ethane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyltriazole is CC.CC.CC.CC.CC.Cn1cccc1.Cn1cccn1.Cn1ccnc1.Cn1ccnn1.Cn1nccn1.
What is the InChIKey of ethane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyltriazole?
The InChIKey is BUQMHDWZBRXRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N.2C4H6N2.2C3H5N3.5C2H6/c1-6-4-2-3-5-6;1-6-3-2-5-4-6;1-6-4-2-3-5-6;1-6-3-2-4-5-6;1-6-4-2-3-5-6;5*1-2/h2-5H,1H3;2*2-4H,1H3;2*2-3H,1H3;5*1-2H3.
What are the key properties of ethane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyltriazole?
ethane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyltriazole has a molecular weight of 561.87 g/mol, XLogP of 6.63, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyltriazole is sourced from PubChem (CID 157467477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).