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

C28H38F3N21 — CID 158892585

IUPAC1H-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
SMILESCC1C=CNC=C1.Cc1cnc[nH]1.FC(F)(F)c1ncn[nH]1.c1c[nH]cn1.c1cc[nH]c1.c1cn[nH]c1.c1cn[nH]n1.c1nc[nH]n1.c1nn[nH]n1
InChIInChI=1S/C6H9N.C4H6N2.C4H5N.C3H2F3N3.2C3H4N2.2C2H3N3.CH2N4/c1-6-2-4-7-5-3-6;1-4-2-5-3-6-4;1-2-4-5-3-1;4-3(5,6)2-7-1-8-9-2;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;2*1-2-4-5-3-1/h2-7H,1H3;2-3H,1H3,(H,5,6);1-5H;1H,(H,7,8,9);2*1-3H,(H,4,5);2*1-2H,(H,3,4,5);1H,(H,2,3,4,5)
InChIKeyJEKRHYJWVONQNL-UHFFFAOYSA-N
MW725.75 g/mol
LogP3.44
Rot. Bonds

About 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

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 (PubChem CID 158892585) has the molecular formula C28H38F3N21 and a molecular weight of 725.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1H-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
PubChem CID158892585
Molecular FormulaC28H38F3N21
Molecular Weight725.75 g/mol
Exact Mass725.36
IUPAC Name1H-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
SMILESCC1C=CNC=C1.Cc1cnc[nH]1.FC(F)(F)c1ncn[nH]1.c1c[nH]cn1.c1cc[nH]c1.c1cn[nH]c1.c1cn[nH]n1.c1nc[nH]n1.c1nn[nH]n1
InChIInChI=1S/C6H9N.C4H6N2.C4H5N.C3H2F3N3.2C3H4N2.2C2H3N3.CH2N4/c1-6-2-4-7-5-3-6;1-4-2-5-3-6-4;1-2-4-5-3-1;4-3(5,6)2-7-1-8-9-2;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;2*1-2-4-5-3-1/h2-7H,1H3;2-3H,1H3,(H,5,6);1-5H;1H,(H,7,8,9);2*1-3H,(H,4,5);2*1-2H,(H,3,4,5);1H,(H,2,3,4,5)
InChIKeyJEKRHYJWVONQNL-UHFFFAOYSA-N
XLogP3.44
TPSA293.03 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.75
LogP ≤ 53.44
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

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CID 159154640
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1H-imidazole;methane;2-methyl-1H-imidazole;5-methyl-1H-imidazole;tris(2-methylpropane)
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benzene;ethane;1H-imidazole;dodecakis(2-methylpropane);1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine;1H-1,2,4-triazole;2H-triazole
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C=CNC=C1.Cc1cnc[nH]1.FC(F)(F)c1ncn[nH]1.c1c[nH]cn1.c1cc[nH]c1.c1cn[nH]c1.c1cn[nH]n1.c1nc[nH]n1.c1nn[nH]n1.
What is the InChIKey of 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?
The InChIKey is JEKRHYJWVONQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N.C4H6N2.C4H5N.C3H2F3N3.2C3H4N2.2C2H3N3.CH2N4/c1-6-2-4-7-5-3-6;1-4-2-5-3-6-4;1-2-4-5-3-1;4-3(5,6)2-7-1-8-9-2;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;2*1-2-4-5-3-1/h2-7H,1H3;2-3H,1H3,(H,5,6);1-5H;1H,(H,7,8,9);2*1-3H,(H,4,5);2*1-2H,(H,3,4,5);1H,(H,2,3,4,5).
What are the key properties of 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?
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 has a molecular weight of 725.75 g/mol, XLogP of 3.44, 0 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158892585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).