1-tert-butyl-4-cyclohexylbenzene;1-[1-(4-tert-butylphenyl)ethyl]piperidine;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;(4-tert-butylphenyl)-piperidin-1-ylmethanone;5-(4-tert-butylphenyl)-1H-1,2,4-triazole

C77H113N7O2 — CID 158456194

IUPAC1-tert-butyl-4-cyclohexylbenzene;1-[1-(4-tert-butylphenyl)ethyl]piperidine;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;(4-tert-butylphenyl)-piperidin-1-ylmethanone;5-(4-tert-butylphenyl)-1H-1,2,4-triazole
SMILESCC(=O)N1CCN(c2ccc(C(C)(C)C)cc2)CC1.CC(C)(C)c1ccc(-c2ncn[nH]2)cc1.CC(C)(C)c1ccc(C(=O)N2CCCCC2)cc1.CC(C)(C)c1ccc(C2CCCCC2)cc1.CC(c1ccc(C(C)(C)C)cc1)N1CCCCC1
InChIInChI=1S/C17H27N.C16H24N2O.C16H23NO.C16H24.C12H15N3/c1-14(18-12-6-5-7-13-18)15-8-10-16(11-9-15)17(2,3)4;1-13(19)17-9-11-18(12-10-17)15-7-5-14(6-8-15)16(2,3)4;1-16(2,3)14-9-7-13(8-10-14)15(18)17-11-5-4-6-12-17;1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-12(2,3)10-6-4-9(5-7-10)11-13-8-14-15-11/h8-11,14H,5-7,12-13H2,1-4H3;5-8H,9-12H2,1-4H3;7-10H,4-6,11-12H2,1-3H3;9-13H,4-8H2,1-3H3;4-8H,1-3H3,(H,13,14,15)
InChIKeyHEPFFKMCERLHMV-UHFFFAOYSA-N
MW1168.80 g/mol
LogP18.59
Rot. Bonds6

About 1-tert-butyl-4-cyclohexylbenzene;1-[1-(4-tert-butylphenyl)ethyl]piperidine;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;(4-tert-butylphenyl)-piperidin-1-ylmethanone;5-(4-tert-butylphenyl)-1H-1,2,4-triazole

1-tert-butyl-4-cyclohexylbenzene;1-[1-(4-tert-butylphenyl)ethyl]piperidine;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;(4-tert-butylphenyl)-piperidin-1-ylmethanone;5-(4-tert-butylphenyl)-1H-1,2,4-triazole (PubChem CID 158456194) has the molecular formula C77H113N7O2 and a molecular weight of 1168.80 g/mol. Its IUPAC name is 1-tert-butyl-4-cyclohexylbenzene;1-[1-(4-tert-butylphenyl)ethyl]piperidine;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;(4-tert-butylphenyl)-piperidin-1-ylmethanone;5-(4-tert-butylphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name1-tert-butyl-4-cyclohexylbenzene;1-[1-(4-tert-butylphenyl)ethyl]piperidine;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;(4-tert-butylphenyl)-piperidin-1-ylmethanone;5-(4-tert-butylphenyl)-1H-1,2,4-triazole
PubChem CID158456194
Molecular FormulaC77H113N7O2
Molecular Weight1168.80 g/mol
Exact Mass1167.90
IUPAC Name1-tert-butyl-4-cyclohexylbenzene;1-[1-(4-tert-butylphenyl)ethyl]piperidine;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;(4-tert-butylphenyl)-piperidin-1-ylmethanone;5-(4-tert-butylphenyl)-1H-1,2,4-triazole
SMILESCC(=O)N1CCN(c2ccc(C(C)(C)C)cc2)CC1.CC(C)(C)c1ccc(-c2ncn[nH]2)cc1.CC(C)(C)c1ccc(C(=O)N2CCCCC2)cc1.CC(C)(C)c1ccc(C2CCCCC2)cc1.CC(c1ccc(C(C)(C)C)cc1)N1CCCCC1
InChIInChI=1S/C17H27N.C16H24N2O.C16H23NO.C16H24.C12H15N3/c1-14(18-12-6-5-7-13-18)15-8-10-16(11-9-15)17(2,3)4;1-13(19)17-9-11-18(12-10-17)15-7-5-14(6-8-15)16(2,3)4;1-16(2,3)14-9-7-13(8-10-14)15(18)17-11-5-4-6-12-17;1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-12(2,3)10-6-4-9(5-7-10)11-13-8-14-15-11/h8-11,14H,5-7,12-13H2,1-4H3;5-8H,9-12H2,1-4H3;7-10H,4-6,11-12H2,1-3H3;9-13H,4-8H2,1-3H3;4-8H,1-3H3,(H,13,14,15)
InChIKeyHEPFFKMCERLHMV-UHFFFAOYSA-N
XLogP18.59
TPSA88.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001168.80
LogP ≤ 518.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-tert-butyl-4-cyclohexylbenzene;1-[1-(4-tert-butylphenyl)ethyl]piperidine;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;(4-tert-butylphenyl)-piperidin-1-ylmethanone;5-(4-tert-butylphenyl)-1H-1,2,4-triazole 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-butyl-4-cyclohexylbenzene;1-[1-(4-tert-butylphenyl)ethyl]piperidine;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;(4-tert-butylphenyl)-piperidin-1-ylmethanone;5-(4-tert-butylphenyl)-1H-1,2,4-triazole;methane
CID 158461603
1-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]ethanone
CID 110761379
[(3S)-3-(dimethylamino)azepan-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 70752814
(4-cyclohexylphenyl)-pyrrolidin-1-ylmethanone
CID 78791688
(4-tert-butylphenyl)-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092766
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethanone
CID 78783485
1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone
CID 20590526
2-[4-[(1S)-1-(4-cyclohexylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2051055
1-(4-acetylpiperazin-1-yl)-2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-cyclopentylethanone
CID 42842330
(4-tert-butylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228417
(4-tert-butylphenyl)-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]methanone
CID 113077721
[(3R)-3-(4-fluoroanilino)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 95727323

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-cyclohexylbenzene;1-[1-(4-tert-butylphenyl)ethyl]piperidine;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;(4-tert-butylphenyl)-piperidin-1-ylmethanone;5-(4-tert-butylphenyl)-1H-1,2,4-triazole?
The IUPAC name of 1-tert-butyl-4-cyclohexylbenzene;1-[1-(4-tert-butylphenyl)ethyl]piperidine;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;(4-tert-butylphenyl)-piperidin-1-ylmethanone;5-(4-tert-butylphenyl)-1H-1,2,4-triazole (CID 158456194) is 1-tert-butyl-4-cyclohexylbenzene;1-[1-(4-tert-butylphenyl)ethyl]piperidine;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;(4-tert-butylphenyl)-piperidin-1-ylmethanone;5-(4-tert-butylphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 1-tert-butyl-4-cyclohexylbenzene;1-[1-(4-tert-butylphenyl)ethyl]piperidine;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;(4-tert-butylphenyl)-piperidin-1-ylmethanone;5-(4-tert-butylphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 1-tert-butyl-4-cyclohexylbenzene;1-[1-(4-tert-butylphenyl)ethyl]piperidine;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;(4-tert-butylphenyl)-piperidin-1-ylmethanone;5-(4-tert-butylphenyl)-1H-1,2,4-triazole is CC(=O)N1CCN(c2ccc(C(C)(C)C)cc2)CC1.CC(C)(C)c1ccc(-c2ncn[nH]2)cc1.CC(C)(C)c1ccc(C(=O)N2CCCCC2)cc1.CC(C)(C)c1ccc(C2CCCCC2)cc1.CC(c1ccc(C(C)(C)C)cc1)N1CCCCC1.
What is the InChIKey of 1-tert-butyl-4-cyclohexylbenzene;1-[1-(4-tert-butylphenyl)ethyl]piperidine;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;(4-tert-butylphenyl)-piperidin-1-ylmethanone;5-(4-tert-butylphenyl)-1H-1,2,4-triazole?
The InChIKey is HEPFFKMCERLHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N.C16H24N2O.C16H23NO.C16H24.C12H15N3/c1-14(18-12-6-5-7-13-18)15-8-10-16(11-9-15)17(2,3)4;1-13(19)17-9-11-18(12-10-17)15-7-5-14(6-8-15)16(2,3)4;1-16(2,3)14-9-7-13(8-10-14)15(18)17-11-5-4-6-12-17;1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-12(2,3)10-6-4-9(5-7-10)11-13-8-14-15-11/h8-11,14H,5-7,12-13H2,1-4H3;5-8H,9-12H2,1-4H3;7-10H,4-6,11-12H2,1-3H3;9-13H,4-8H2,1-3H3;4-8H,1-3H3,(H,13,14,15).
What are the key properties of 1-tert-butyl-4-cyclohexylbenzene;1-[1-(4-tert-butylphenyl)ethyl]piperidine;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;(4-tert-butylphenyl)-piperidin-1-ylmethanone;5-(4-tert-butylphenyl)-1H-1,2,4-triazole?
1-tert-butyl-4-cyclohexylbenzene;1-[1-(4-tert-butylphenyl)ethyl]piperidine;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;(4-tert-butylphenyl)-piperidin-1-ylmethanone;5-(4-tert-butylphenyl)-1H-1,2,4-triazole has a molecular weight of 1168.80 g/mol, XLogP of 18.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-cyclohexylbenzene;1-[1-(4-tert-butylphenyl)ethyl]piperidine;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;(4-tert-butylphenyl)-piperidin-1-ylmethanone;5-(4-tert-butylphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 158456194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).