ethane;1-methylpyrazole;4-methyl-1H-pyrazole;bis(5-methyl-1H-pyrazole);1-methyl-1,2,4-triazole;2-methyltriazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole)

C54H114N26 — CID 158316551

IUPACethane;1-methylpyrazole;4-methyl-1H-pyrazole;bis(5-methyl-1H-pyrazole);1-methyl-1,2,4-triazole;2-methyltriazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccn[nH]1.Cc1ccn[nH]1.Cc1cn[nH]c1.Cc1ncn[nH]1.Cc1ncn[nH]1.Cc1ncn[nH]1.Cn1cccn1.Cn1cncn1.Cn1cnnc1.Cn1nccn1
InChIInChI=1S/4C4H6N2.6C3H5N3.10C2H6/c1-4-2-5-6-3-4;1-6-4-2-3-5-6;2*1-4-2-3-5-6-4;1-6-2-4-5-3-6;1-6-3-4-2-5-6;1-6-4-2-3-5-6;3*1-3-4-2-5-6-3;10*1-2/h2-3H,1H3,(H,5,6);2-4H,1H3;2*2-3H,1H3,(H,5,6);3*2-3H,1H3;3*2H,1H3,(H,4,5,6);10*1-2H3
InChIKeyGOIFCFWACAMLCV-UHFFFAOYSA-N
MW1127.69 g/mol
LogP12.62
Rot. Bonds

About ethane;1-methylpyrazole;4-methyl-1H-pyrazole;bis(5-methyl-1H-pyrazole);1-methyl-1,2,4-triazole;2-methyltriazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole)

ethane;1-methylpyrazole;4-methyl-1H-pyrazole;bis(5-methyl-1H-pyrazole);1-methyl-1,2,4-triazole;2-methyltriazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole) (PubChem CID 158316551) has the molecular formula C54H114N26 and a molecular weight of 1127.69 g/mol. Its IUPAC name is ethane;1-methylpyrazole;4-methyl-1H-pyrazole;bis(5-methyl-1H-pyrazole);1-methyl-1,2,4-triazole;2-methyltriazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole).

Molecular Properties

Compound Nameethane;1-methylpyrazole;4-methyl-1H-pyrazole;bis(5-methyl-1H-pyrazole);1-methyl-1,2,4-triazole;2-methyltriazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole)
PubChem CID158316551
Molecular FormulaC54H114N26
Molecular Weight1127.69 g/mol
Exact Mass1126.97
IUPAC Nameethane;1-methylpyrazole;4-methyl-1H-pyrazole;bis(5-methyl-1H-pyrazole);1-methyl-1,2,4-triazole;2-methyltriazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccn[nH]1.Cc1ccn[nH]1.Cc1cn[nH]c1.Cc1ncn[nH]1.Cc1ncn[nH]1.Cc1ncn[nH]1.Cn1cccn1.Cn1cncn1.Cn1cnnc1.Cn1nccn1
InChIInChI=1S/4C4H6N2.6C3H5N3.10C2H6/c1-4-2-5-6-3-4;1-6-4-2-3-5-6;2*1-4-2-3-5-6-4;1-6-2-4-5-3-6;1-6-3-4-2-5-6;1-6-4-2-3-5-6;3*1-3-4-2-5-6-3;10*1-2/h2-3H,1H3,(H,5,6);2-4H,1H3;2*2-3H,1H3,(H,5,6);3*2-3H,1H3;3*2H,1H3,(H,4,5,6);10*1-2H3
InChIKeyGOIFCFWACAMLCV-UHFFFAOYSA-N
XLogP12.62
TPSA320.70 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001127.69
LogP ≤ 512.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze ethane;1-methylpyrazole;4-methyl-1H-pyrazole;bis(5-methyl-1H-pyrazole);1-methyl-1,2,4-triazole;2-methyltriazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole) with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methylpyrazole;4-methyl-1H-pyrazole;bis(5-methyl-1H-pyrazole);1-methyl-1,2,4-triazole;2-methyltriazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole)?
The IUPAC name of ethane;1-methylpyrazole;4-methyl-1H-pyrazole;bis(5-methyl-1H-pyrazole);1-methyl-1,2,4-triazole;2-methyltriazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole) (CID 158316551) is ethane;1-methylpyrazole;4-methyl-1H-pyrazole;bis(5-methyl-1H-pyrazole);1-methyl-1,2,4-triazole;2-methyltriazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole).
What is the SMILES notation for ethane;1-methylpyrazole;4-methyl-1H-pyrazole;bis(5-methyl-1H-pyrazole);1-methyl-1,2,4-triazole;2-methyltriazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole)?
The canonical SMILES for ethane;1-methylpyrazole;4-methyl-1H-pyrazole;bis(5-methyl-1H-pyrazole);1-methyl-1,2,4-triazole;2-methyltriazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole) is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccn[nH]1.Cc1ccn[nH]1.Cc1cn[nH]c1.Cc1ncn[nH]1.Cc1ncn[nH]1.Cc1ncn[nH]1.Cn1cccn1.Cn1cncn1.Cn1cnnc1.Cn1nccn1.
What is the InChIKey of ethane;1-methylpyrazole;4-methyl-1H-pyrazole;bis(5-methyl-1H-pyrazole);1-methyl-1,2,4-triazole;2-methyltriazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole)?
The InChIKey is GOIFCFWACAMLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C4H6N2.6C3H5N3.10C2H6/c1-4-2-5-6-3-4;1-6-4-2-3-5-6;2*1-4-2-3-5-6-4;1-6-2-4-5-3-6;1-6-3-4-2-5-6;1-6-4-2-3-5-6;3*1-3-4-2-5-6-3;10*1-2/h2-3H,1H3,(H,5,6);2-4H,1H3;2*2-3H,1H3,(H,5,6);3*2-3H,1H3;3*2H,1H3,(H,4,5,6);10*1-2H3.
What are the key properties of ethane;1-methylpyrazole;4-methyl-1H-pyrazole;bis(5-methyl-1H-pyrazole);1-methyl-1,2,4-triazole;2-methyltriazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole)?
ethane;1-methylpyrazole;4-methyl-1H-pyrazole;bis(5-methyl-1H-pyrazole);1-methyl-1,2,4-triazole;2-methyltriazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole) has a molecular weight of 1127.69 g/mol, XLogP of 12.62, 0 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylpyrazole;4-methyl-1H-pyrazole;bis(5-methyl-1H-pyrazole);1-methyl-1,2,4-triazole;2-methyltriazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole) is sourced from PubChem (CID 158316551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).