ethane;1H-imidazole;bis(5-methyl-2H-tetrazole);1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);bis(2H-triazole)

C36H75N25 — CID 159260148

IUPACethane;1H-imidazole;bis(5-methyl-2H-tetrazole);1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);bis(2H-triazole)
SMILESCC.CC.CC.CC.CC.CC.CC.Cc1nn[nH]n1.Cc1nn[nH]n1.c1c[nH]cn1.c1cc[nH]c1.c1cn[nH]c1.c1cn[nH]n1.c1cn[nH]n1.c1nc[nH]n1.c1nc[nH]n1
InChIInChI=1S/C4H5N.2C3H4N2.2C2H4N4.4C2H3N3.7C2H6/c1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-3-5-6-4-2;2*1-3-2-5-4-1;2*1-2-4-5-3-1;7*1-2/h1-5H;2*1-3H,(H,4,5);2*1H3,(H,3,4,5,6);4*1-2H,(H,3,4,5);7*1-2H3
InChIKeyKWKBGQZXTPAOHE-UHFFFAOYSA-N
MW858.17 g/mol
LogP7.25
Rot. Bonds

About ethane;1H-imidazole;bis(5-methyl-2H-tetrazole);1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);bis(2H-triazole)

ethane;1H-imidazole;bis(5-methyl-2H-tetrazole);1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);bis(2H-triazole) (PubChem CID 159260148) has the molecular formula C36H75N25 and a molecular weight of 858.17 g/mol. Its IUPAC name is ethane;1H-imidazole;bis(5-methyl-2H-tetrazole);1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);bis(2H-triazole).

Molecular Properties

Compound Nameethane;1H-imidazole;bis(5-methyl-2H-tetrazole);1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);bis(2H-triazole)
PubChem CID159260148
Molecular FormulaC36H75N25
Molecular Weight858.17 g/mol
Exact Mass857.66
IUPAC Nameethane;1H-imidazole;bis(5-methyl-2H-tetrazole);1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);bis(2H-triazole)
SMILESCC.CC.CC.CC.CC.CC.CC.Cc1nn[nH]n1.Cc1nn[nH]n1.c1c[nH]cn1.c1cc[nH]c1.c1cn[nH]c1.c1cn[nH]n1.c1cn[nH]n1.c1nc[nH]n1.c1nc[nH]n1
InChIInChI=1S/C4H5N.2C3H4N2.2C2H4N4.4C2H3N3.7C2H6/c1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-3-5-6-4-2;2*1-3-2-5-4-1;2*1-2-4-5-3-1;7*1-2/h1-5H;2*1-3H,(H,4,5);2*1H3,(H,3,4,5,6);4*1-2H,(H,3,4,5);7*1-2H3
InChIKeyKWKBGQZXTPAOHE-UHFFFAOYSA-N
XLogP7.25
TPSA348.35 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500858.17
LogP ≤ 57.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

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Related Compounds

1H-imidazole;4-methyl-1,4-dihydropyridine;5-methyl-1H-imidazole;1H-pyrazole;1H-pyrrole;2H-tetrazole;1H-1,2,4-triazole;2H-triazole;5-(trifluoromethyl)-1H-1,2,4-triazole
CID 158892585
1,4-dimethylpyrazole;1,5-dimethylpyrazole;4,5-dimethyl-1H-pyrazole;2-ethyl-1-methylimidazole;4-methyl-1H-pyrazole;1-methylpyrrole;4-methyl-5-(trifluoromethyl)-1H-pyrazole;3,4,5-trimethyl-1H-pyrazole
CID 160303902
1H-imidazole;1H-pyrazole;1H-pyrrole;2H-tetrazole;2H-triazole
CID 69966674
1H-imidazole;1H-pyrazole;1H-pyrrole
CID 69966900
4,5,9,10,14,15,22,24-octakis(2,4-dimethyl-1H-imidazol-3-ium-3-yl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
CID 122699981
1-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)-3H-1,2,4-triazole
CID 141442220
1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-3-methylpyrazole;hexakis(2,2-dimethylpropane);2-ethenyl-1H-imidazole;5-ethenyl-1H-pyrazole;5-ethenyl-2H-pyrrole;5-methyl-1H-pyrazole;2-methyl-3H-pyrrole;5-methyl-2H-pyrrole
CID 157052577
1H-imidazole;1H-pyrazole;bis(1H-pyrrole);2H-triazole
CID 157065763
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)
CID 157085236
bis(3-N,3-N-dimethyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine);3-N,4-dimethyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N,5-N-dimethyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;4-methyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-5-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine
CID 157114857
2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-pyrazole;2-propan-2-yl-1H-pyrrole;5-propan-2-yl-2H-tetrazole;5-propan-2-yl-1H-1,2,4-triazole
CID 157185351
2,5-dimethyltetrazole;ethane;methane;bis(1-methylpyrazole);1-methylpyrrole;1-methyltriazole;2-methyl-1H-1,2,4-triazol-2-ium
CID 157190572

Frequently Asked Questions

What is the IUPAC name of ethane;1H-imidazole;bis(5-methyl-2H-tetrazole);1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);bis(2H-triazole)?
The IUPAC name of ethane;1H-imidazole;bis(5-methyl-2H-tetrazole);1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);bis(2H-triazole) (CID 159260148) is ethane;1H-imidazole;bis(5-methyl-2H-tetrazole);1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);bis(2H-triazole).
What is the SMILES notation for ethane;1H-imidazole;bis(5-methyl-2H-tetrazole);1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);bis(2H-triazole)?
The canonical SMILES for ethane;1H-imidazole;bis(5-methyl-2H-tetrazole);1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);bis(2H-triazole) is CC.CC.CC.CC.CC.CC.CC.Cc1nn[nH]n1.Cc1nn[nH]n1.c1c[nH]cn1.c1cc[nH]c1.c1cn[nH]c1.c1cn[nH]n1.c1cn[nH]n1.c1nc[nH]n1.c1nc[nH]n1.
What is the InChIKey of ethane;1H-imidazole;bis(5-methyl-2H-tetrazole);1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);bis(2H-triazole)?
The InChIKey is KWKBGQZXTPAOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N.2C3H4N2.2C2H4N4.4C2H3N3.7C2H6/c1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-3-5-6-4-2;2*1-3-2-5-4-1;2*1-2-4-5-3-1;7*1-2/h1-5H;2*1-3H,(H,4,5);2*1H3,(H,3,4,5,6);4*1-2H,(H,3,4,5);7*1-2H3.
What are the key properties of ethane;1H-imidazole;bis(5-methyl-2H-tetrazole);1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);bis(2H-triazole)?
ethane;1H-imidazole;bis(5-methyl-2H-tetrazole);1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);bis(2H-triazole) has a molecular weight of 858.17 g/mol, XLogP of 7.25, 0 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1H-imidazole;bis(5-methyl-2H-tetrazole);1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);bis(2H-triazole) is sourced from PubChem (CID 159260148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).