1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butyl-3-methylpyrazole;1-tert-butyl-4-methylpyrazole;1-tert-butyl-3-methylpyrrole;1-tert-butyl-4-methyltriazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyltriazole;4-fluoro-4-methyl-1-propan-2-ylpiperidine;1-propan-2-ylazepane

C86H155FN20 — CID 161414857

IUPAC1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butyl-3-methylpyrazole;1-tert-butyl-4-methylpyrazole;1-tert-butyl-3-methylpyrrole;1-tert-butyl-4-methyltriazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyltriazole;4-fluoro-4-methyl-1-propan-2-ylpiperidine;1-propan-2-ylazepane
SMILESCC(C)(C)n1cccc1.CC(C)(C)n1cccn1.CC(C)(C)n1ccnc1.CC(C)(C)n1ccnn1.CC(C)N1CCC(C)(F)CC1.CC(C)N1CCCCCC1.Cc1ccn(C(C)(C)C)c1.Cc1ccn(C(C)(C)C)n1.Cc1cn(C(C)(C)C)cn1.Cc1cn(C(C)(C)C)nn1.Cc1cnn(C(C)(C)C)c1
InChIInChI=1S/C9H18FN.C9H15N.C9H19N.3C8H14N2.C8H13N.C7H13N3.2C7H12N2.C6H11N3/c1-8(2)11-6-4-9(3,10)5-7-11;1-8-5-6-10(7-8)9(2,3)4;1-9(2)10-7-5-3-4-6-8-10;1-7-5-10(6-9-7)8(2,3)4;1-7-5-9-10(6-7)8(2,3)4;1-7-5-6-10(9-7)8(2,3)4;1-8(2,3)9-6-4-5-7-9;1-6-5-10(9-8-6)7(2,3)4;1-7(2,3)9-5-4-8-6-9;1-7(2,3)9-6-4-5-8-9;1-6(2,3)9-5-4-7-8-9/h8H,4-7H2,1-3H3;5-7H,1-4H3;9H,3-8H2,1-2H3;3*5-6H,1-4H3;4-7H,1-3H3;5H,1-4H3;2*4-6H,1-3H3;4-5H,1-3H3
InChIKeyVVYGIGKCVJBECE-UHFFFAOYSA-N
MW1488.32 g/mol
LogP20.77
Rot. Bonds2

About 1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butyl-3-methylpyrazole;1-tert-butyl-4-methylpyrazole;1-tert-butyl-3-methylpyrrole;1-tert-butyl-4-methyltriazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyltriazole;4-fluoro-4-methyl-1-propan-2-ylpiperidine;1-propan-2-ylazepane

1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butyl-3-methylpyrazole;1-tert-butyl-4-methylpyrazole;1-tert-butyl-3-methylpyrrole;1-tert-butyl-4-methyltriazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyltriazole;4-fluoro-4-methyl-1-propan-2-ylpiperidine;1-propan-2-ylazepane (PubChem CID 161414857) has the molecular formula C86H155FN20 and a molecular weight of 1488.32 g/mol. Its IUPAC name is 1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butyl-3-methylpyrazole;1-tert-butyl-4-methylpyrazole;1-tert-butyl-3-methylpyrrole;1-tert-butyl-4-methyltriazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyltriazole;4-fluoro-4-methyl-1-propan-2-ylpiperidine;1-propan-2-ylazepane.

Molecular Properties

Compound Name1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butyl-3-methylpyrazole;1-tert-butyl-4-methylpyrazole;1-tert-butyl-3-methylpyrrole;1-tert-butyl-4-methyltriazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyltriazole;4-fluoro-4-methyl-1-propan-2-ylpiperidine;1-propan-2-ylazepane
PubChem CID161414857
Molecular FormulaC86H155FN20
Molecular Weight1488.32 g/mol
Exact Mass1487.27
IUPAC Name1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butyl-3-methylpyrazole;1-tert-butyl-4-methylpyrazole;1-tert-butyl-3-methylpyrrole;1-tert-butyl-4-methyltriazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyltriazole;4-fluoro-4-methyl-1-propan-2-ylpiperidine;1-propan-2-ylazepane
SMILESCC(C)(C)n1cccc1.CC(C)(C)n1cccn1.CC(C)(C)n1ccnc1.CC(C)(C)n1ccnn1.CC(C)N1CCC(C)(F)CC1.CC(C)N1CCCCCC1.Cc1ccn(C(C)(C)C)c1.Cc1ccn(C(C)(C)C)n1.Cc1cn(C(C)(C)C)cn1.Cc1cn(C(C)(C)C)nn1.Cc1cnn(C(C)(C)C)c1
InChIInChI=1S/C9H18FN.C9H15N.C9H19N.3C8H14N2.C8H13N.C7H13N3.2C7H12N2.C6H11N3/c1-8(2)11-6-4-9(3,10)5-7-11;1-8-5-6-10(7-8)9(2,3)4;1-9(2)10-7-5-3-4-6-8-10;1-7-5-10(6-9-7)8(2,3)4;1-7-5-9-10(6-7)8(2,3)4;1-7-5-6-10(9-7)8(2,3)4;1-8(2,3)9-6-4-5-7-9;1-6-5-10(9-8-6)7(2,3)4;1-7(2,3)9-5-4-8-6-9;1-7(2,3)9-6-4-5-8-9;1-6(2,3)9-5-4-7-8-9/h8H,4-7H2,1-3H3;5-7H,1-4H3;9H,3-8H2,1-2H3;3*5-6H,1-4H3;4-7H,1-3H3;5H,1-4H3;2*4-6H,1-3H3;4-5H,1-3H3
InChIKeyVVYGIGKCVJBECE-UHFFFAOYSA-N
XLogP20.77
TPSA166.86 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds2
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001488.32
LogP ≤ 520.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butyl-3-methylpyrazole;1-tert-butyl-4-methylpyrazole;1-tert-butyl-3-methylpyrrole;1-tert-butyl-4-methyltriazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyltriazole;4-fluoro-4-methyl-1-propan-2-ylpiperidine;1-propan-2-ylazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butylpiperidine;1-tert-butyltriazole;5-(isocyanomethyl)-3-propan-2-yl-1H-imidazol-3-ium
CID 157313703
1-tert-butylimidazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-1,2,4-triazole;methane
CID 158606239
1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,3-dimethylpyrrole;2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;2,4-dimethyltriazole;ethane
CID 159890296
1-tert-butylimidazole;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2,4-oxadiazole;bis(1-tert-butylpyrazole);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butylpyrrole;1-tert-butyltetrazole;2-tert-butyl-1,3-thiazole;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-1,2,4-triazole
CID 162098244
4-methyl-N-(4-methyl-1-propan-2-ylpiperidin-4-yl)pyrimidine-2-carboxamide
CID 134505664
bis(1-tert-butyl-2-chloropyrrole);1-tert-butyl-3-(difluoromethoxy)pyrrolidine;1-tert-butyl-2,5-dihydropyrrole;1-tert-butyl-4-fluoro-4-methylpiperidine;bis((3S,4R)-1-tert-butyl-3-fluoro-4-methylpyrrolidine);(3R,4R)-1-tert-butyl-3-fluoro-4-methylpyrrolidine;tris(1-tert-butyl-4-methylpiperidine);1-tert-butyl-3-methylpyrrole;1-tert-butyl-3-methylpyrrolidine;1-tert-butyl-3-methylpyrrolidin-3-ol;1-tert-butylpyrrole;1-tert-butylpyrrolidine;(3R)-1-tert-butyl-3-(trifluoromethyl)pyrrolidine;(3S)-1-tert-butyl-3-(trifluoromethyl)pyrrolidine;methane
CID 158313620
3-[(R)-(1-tert-butyltetrazol-5-yl)-piperidin-1-ylmethyl]pyridine
CID 1492586
3-fluoro-3-methyl-1-propan-2-ylazetidine;methane;1-propan-2-ylazetidine;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine
CID 159989792
ethane;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine
CID 177140338
1'-propan-2-ylspiro[2H-furo[3,2-b]pyridine-3,4'-piperidine]
CID 118118618
1-tert-butylimidazole;ethyl(diphenyl)borane
CID 67927666
1-tert-butylimidazole;5-tert-butyl-1-methylimidazole;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butylpyrrole;2-propan-2-ylfuran;2-propan-2-yl-1H-imidazole
CID 159269954

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butyl-3-methylpyrazole;1-tert-butyl-4-methylpyrazole;1-tert-butyl-3-methylpyrrole;1-tert-butyl-4-methyltriazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyltriazole;4-fluoro-4-methyl-1-propan-2-ylpiperidine;1-propan-2-ylazepane?
The IUPAC name of 1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butyl-3-methylpyrazole;1-tert-butyl-4-methylpyrazole;1-tert-butyl-3-methylpyrrole;1-tert-butyl-4-methyltriazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyltriazole;4-fluoro-4-methyl-1-propan-2-ylpiperidine;1-propan-2-ylazepane (CID 161414857) is 1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butyl-3-methylpyrazole;1-tert-butyl-4-methylpyrazole;1-tert-butyl-3-methylpyrrole;1-tert-butyl-4-methyltriazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyltriazole;4-fluoro-4-methyl-1-propan-2-ylpiperidine;1-propan-2-ylazepane.
What is the SMILES notation for 1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butyl-3-methylpyrazole;1-tert-butyl-4-methylpyrazole;1-tert-butyl-3-methylpyrrole;1-tert-butyl-4-methyltriazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyltriazole;4-fluoro-4-methyl-1-propan-2-ylpiperidine;1-propan-2-ylazepane?
The canonical SMILES for 1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butyl-3-methylpyrazole;1-tert-butyl-4-methylpyrazole;1-tert-butyl-3-methylpyrrole;1-tert-butyl-4-methyltriazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyltriazole;4-fluoro-4-methyl-1-propan-2-ylpiperidine;1-propan-2-ylazepane is CC(C)(C)n1cccc1.CC(C)(C)n1cccn1.CC(C)(C)n1ccnc1.CC(C)(C)n1ccnn1.CC(C)N1CCC(C)(F)CC1.CC(C)N1CCCCCC1.Cc1ccn(C(C)(C)C)c1.Cc1ccn(C(C)(C)C)n1.Cc1cn(C(C)(C)C)cn1.Cc1cn(C(C)(C)C)nn1.Cc1cnn(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butyl-3-methylpyrazole;1-tert-butyl-4-methylpyrazole;1-tert-butyl-3-methylpyrrole;1-tert-butyl-4-methyltriazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyltriazole;4-fluoro-4-methyl-1-propan-2-ylpiperidine;1-propan-2-ylazepane?
The InChIKey is VVYGIGKCVJBECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FN.C9H15N.C9H19N.3C8H14N2.C8H13N.C7H13N3.2C7H12N2.C6H11N3/c1-8(2)11-6-4-9(3,10)5-7-11;1-8-5-6-10(7-8)9(2,3)4;1-9(2)10-7-5-3-4-6-8-10;1-7-5-10(6-9-7)8(2,3)4;1-7-5-9-10(6-7)8(2,3)4;1-7-5-6-10(9-7)8(2,3)4;1-8(2,3)9-6-4-5-7-9;1-6-5-10(9-8-6)7(2,3)4;1-7(2,3)9-5-4-8-6-9;1-7(2,3)9-6-4-5-8-9;1-6(2,3)9-5-4-7-8-9/h8H,4-7H2,1-3H3;5-7H,1-4H3;9H,3-8H2,1-2H3;3*5-6H,1-4H3;4-7H,1-3H3;5H,1-4H3;2*4-6H,1-3H3;4-5H,1-3H3.
What are the key properties of 1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butyl-3-methylpyrazole;1-tert-butyl-4-methylpyrazole;1-tert-butyl-3-methylpyrrole;1-tert-butyl-4-methyltriazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyltriazole;4-fluoro-4-methyl-1-propan-2-ylpiperidine;1-propan-2-ylazepane?
1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butyl-3-methylpyrazole;1-tert-butyl-4-methylpyrazole;1-tert-butyl-3-methylpyrrole;1-tert-butyl-4-methyltriazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyltriazole;4-fluoro-4-methyl-1-propan-2-ylpiperidine;1-propan-2-ylazepane has a molecular weight of 1488.32 g/mol, XLogP of 20.77, 2 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butyl-3-methylpyrazole;1-tert-butyl-4-methylpyrazole;1-tert-butyl-3-methylpyrrole;1-tert-butyl-4-methyltriazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyltriazole;4-fluoro-4-methyl-1-propan-2-ylpiperidine;1-propan-2-ylazepane is sourced from PubChem (CID 161414857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).