ethane;1-methylimidazole;1-methylpyrazole;1-methyltriazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole

C27H57N13 — CID 157375160

IUPACethane;1-methylimidazole;1-methylpyrazole;1-methyltriazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole
SMILESCC.CC.CC.CC.CC.Cn1cccn1.Cn1ccnc1.Cn1ccnn1.Cn1cncn1.Cn1cnnc1
InChIInChI=1S/2C4H6N2.3C3H5N3.5C2H6/c1-6-3-2-5-4-6;1-6-4-2-3-5-6;1-6-2-4-5-3-6;1-6-3-4-2-5-6;1-6-3-2-4-5-6;5*1-2/h2*2-4H,1H3;3*2-3H,1H3;5*1-2H3
InChIKeyBKFXGALJMVBPGJ-UHFFFAOYSA-N
MW563.84 g/mol
LogP5.42
Rot. Bonds

About ethane;1-methylimidazole;1-methylpyrazole;1-methyltriazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole

ethane;1-methylimidazole;1-methylpyrazole;1-methyltriazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole (PubChem CID 157375160) has the molecular formula C27H57N13 and a molecular weight of 563.84 g/mol. Its IUPAC name is ethane;1-methylimidazole;1-methylpyrazole;1-methyltriazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole.

Molecular Properties

Compound Nameethane;1-methylimidazole;1-methylpyrazole;1-methyltriazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole
PubChem CID157375160
Molecular FormulaC27H57N13
Molecular Weight563.84 g/mol
Exact Mass563.49
IUPAC Nameethane;1-methylimidazole;1-methylpyrazole;1-methyltriazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole
SMILESCC.CC.CC.CC.CC.Cn1cccn1.Cn1ccnc1.Cn1ccnn1.Cn1cncn1.Cn1cnnc1
InChIInChI=1S/2C4H6N2.3C3H5N3.5C2H6/c1-6-3-2-5-4-6;1-6-4-2-3-5-6;1-6-2-4-5-3-6;1-6-3-4-2-5-6;1-6-3-2-4-5-6;5*1-2/h2*2-4H,1H3;3*2-3H,1H3;5*1-2H3
InChIKeyBKFXGALJMVBPGJ-UHFFFAOYSA-N
XLogP5.42
TPSA127.77 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500563.84
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Related Compounds

2-[Di(pyrazol-1-yl)methyl]-1-methylimidazole
CID 85554634
2,4,6-Tris[tri(pyrazol-1-yl)methyl]-1,3,5-triazine
CID 101806156
1,3-Dimethylimidazolium hydrotris(pyrazolyl)borate
CID 139202368
4-(3-Imidazol-1-ylpropyl)-3-methyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazole
CID 50898206
1-methyl-1'-[2-(1H-pyrazol-1-yl)ethyl]-1H,1'H-2,2'-biimidazole
CID 56865144
1-[2,3-Di(imidazol-1-yl)-2-methylpropyl]pyrazole
CID 57270442
Ethane;1-methylimidazole;1-methylpyrazole
CID 145032135
3,5-Dimethyl-1-propan-2-yl-1,2,4-triazole;2-ethyl-1-propan-2-ylimidazole;1-ethyl-5-propan-2-yl-1,2,4-triazole;4-fluoro-1-propan-2-ylpyrazole;1-methyl-5-propan-2-yl-1,2,4-triazole;5-methyl-1-propan-2-yl-1,2,4-triazole;1-propan-2-yltriazole;1-propan-2-yl-1,2,4-triazole
CID 157160041
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
1-Tert-butylimidazole;1-tert-butyl-5-methyltetrazole;2-tert-butyl-5-methyltetrazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole;2-tert-butyltriazole;4-tert-butyl-1,2,4-triazole;ethane
CID 157408130
Ethane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyltriazole
CID 157467477
3,5-Dimethyl-1-propan-2-yl-1,2,4-triazole;1-ethyl-5-propan-2-yl-1,2,4-triazole;5-ethyl-1-propan-2-yl-1,2,4-triazole;4-fluoro-1-propan-2-ylpyrazole;1-methyl-5-propan-2-yl-1,2,4-triazole;5-methyl-1-propan-2-yl-1,2,4-triazole;1-propan-2-yltriazole;1-propan-2-yl-1,2,4-triazole
CID 157492650

Frequently Asked Questions

What is the IUPAC name of ethane;1-methylimidazole;1-methylpyrazole;1-methyltriazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole?
The IUPAC name of ethane;1-methylimidazole;1-methylpyrazole;1-methyltriazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole (CID 157375160) is ethane;1-methylimidazole;1-methylpyrazole;1-methyltriazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole.
What is the SMILES notation for ethane;1-methylimidazole;1-methylpyrazole;1-methyltriazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole?
The canonical SMILES for ethane;1-methylimidazole;1-methylpyrazole;1-methyltriazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole is CC.CC.CC.CC.CC.Cn1cccn1.Cn1ccnc1.Cn1ccnn1.Cn1cncn1.Cn1cnnc1.
What is the InChIKey of ethane;1-methylimidazole;1-methylpyrazole;1-methyltriazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole?
The InChIKey is BKFXGALJMVBPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H6N2.3C3H5N3.5C2H6/c1-6-3-2-5-4-6;1-6-4-2-3-5-6;1-6-2-4-5-3-6;1-6-3-4-2-5-6;1-6-3-2-4-5-6;5*1-2/h2*2-4H,1H3;3*2-3H,1H3;5*1-2H3.
What are the key properties of ethane;1-methylimidazole;1-methylpyrazole;1-methyltriazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole?
ethane;1-methylimidazole;1-methylpyrazole;1-methyltriazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole has a molecular weight of 563.84 g/mol, XLogP of 5.42, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylimidazole;1-methylpyrazole;1-methyltriazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole is sourced from PubChem (CID 157375160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).