ethane;1-methylimidazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole

C31H71N9 — CID 159727256

IUPACethane;1-methylimidazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.Cn1cccc1.Cn1ccnc1.Cn1cncn1.Cn1cnnc1
InChIInChI=1S/C5H7N.C4H6N2.2C3H5N3.8C2H6/c1-6-4-2-3-5-6;1-6-3-2-5-4-6;1-6-2-4-5-3-6;1-6-3-4-2-5-6;8*1-2/h2-5H,1H3;2-4H,1H3;2*2-3H,1H3;8*1-2H3
InChIKeyNAUFYMCNRFNIDN-UHFFFAOYSA-N
MW569.97 g/mol
LogP9.28
Rot. Bonds

About ethane;1-methylimidazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole

ethane;1-methylimidazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole (PubChem CID 159727256) has the molecular formula C31H71N9 and a molecular weight of 569.97 g/mol. Its IUPAC name is ethane;1-methylimidazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole.

Molecular Properties

Compound Nameethane;1-methylimidazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole
PubChem CID159727256
Molecular FormulaC31H71N9
Molecular Weight569.97 g/mol
Exact Mass569.58
IUPAC Nameethane;1-methylimidazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.Cn1cccc1.Cn1ccnc1.Cn1cncn1.Cn1cnnc1
InChIInChI=1S/C5H7N.C4H6N2.2C3H5N3.8C2H6/c1-6-4-2-3-5-6;1-6-3-2-5-4-6;1-6-2-4-5-3-6;1-6-3-4-2-5-6;8*1-2/h2-5H,1H3;2-4H,1H3;2*2-3H,1H3;8*1-2H3
InChIKeyNAUFYMCNRFNIDN-UHFFFAOYSA-N
XLogP9.28
TPSA84.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.97
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methylimidazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole?
The IUPAC name of ethane;1-methylimidazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole (CID 159727256) is ethane;1-methylimidazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole.
What is the SMILES notation for ethane;1-methylimidazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole?
The canonical SMILES for ethane;1-methylimidazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole is CC.CC.CC.CC.CC.CC.CC.CC.Cn1cccc1.Cn1ccnc1.Cn1cncn1.Cn1cnnc1.
What is the InChIKey of ethane;1-methylimidazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole?
The InChIKey is NAUFYMCNRFNIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N.C4H6N2.2C3H5N3.8C2H6/c1-6-4-2-3-5-6;1-6-3-2-5-4-6;1-6-2-4-5-3-6;1-6-3-4-2-5-6;8*1-2/h2-5H,1H3;2-4H,1H3;2*2-3H,1H3;8*1-2H3.
What are the key properties of ethane;1-methylimidazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole?
ethane;1-methylimidazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole has a molecular weight of 569.97 g/mol, XLogP of 9.28, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylimidazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole is sourced from PubChem (CID 159727256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).