1-(2-tert-butyl-6-chlorophenyl)-1,2,4-triazole;4-tert-butyl-3,4-dihydro-1H-naphthalen-2-one;4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;5-tert-butylimidazo[2,1-b][1,3]thiazol-6-ol;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine

C163H212ClF2N19O13S5 — CID 158140723

About 1-(2-tert-butyl-6-chlorophenyl)-1,2,4-triazole;4-tert-butyl-3,4-dihydro-1H-naphthalen-2-one;4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;5-tert-butylimidazo[2,1-b][1,3]thiazol-6-ol;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine

1-(2-tert-butyl-6-chlorophenyl)-1,2,4-triazole;4-tert-butyl-3,4-dihydro-1H-naphthalen-2-one;4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;5-tert-butylimidazo[2,1-b][1,3]thiazol-6-ol;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 158140723) has the molecular formula C163H212ClF2N19O13S5 and a molecular weight of 2879.39 g/mol. Its IUPAC name is 1-(2-tert-butyl-6-chlorophenyl)-1,2,4-triazole;4-tert-butyl-3,4-dihydro-1H-naphthalen-2-one;4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;5-tert-butylimidazo[2,1-b][1,3]thiazol-6-ol;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

• Compound Name: 1-(2-tert-butyl-6-chlorophenyl)-1,2,4-triazole;4-tert-butyl-3,4-dihydro-1H-naphthalen-2-one;4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;5-tert-butylimidazo[2,1-b][1,3]thiazol-6-ol;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine
• PubChem CID: 158140723
• Molecular Formula: C163H212ClF2N19O13S5
• Molecular Weight: 2879.39 g/mol
• Exact Mass: 2876.48
• IUPAC Name: 1-(2-tert-butyl-6-chlorophenyl)-1,2,4-triazole;4-tert-butyl-3,4-dihydro-1H-naphthalen-2-one;4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;5-tert-butylimidazo[2,1-b][1,3]thiazol-6-ol;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine
• SMILES: CC(C)(C)C1CC(=O)Cc2ccccc21.CC(C)(C)C1CCS(=O)(=O)c2cc(C#N)ccc21.CC(C)(C)C1CCS(=O)(=O)c2cc(F)ccc21.CC(C)(C)C1CCS(=O)(=O)c2ccc(F)cc21.CC(C)(C)c1[nH]ncc1-c1nnc2ncccn12.CC(C)(C)c1c(O)nc2sccn12.CC(C)(C)c1ccc2cnn(C3CCCCO3)c2c1.CC(C)(C)c1cccc(-c2cnc3n2CCC3)c1.CC(C)(C)c1cccc(Cl)c1-n1cncn1.CC(C)=C(C)c1nc2c(C(C)(C)C)cccc2n1C.CC1Oc2cccc(C(C)(C)C)c2NC1=O.Cc1cccc2c1S(=O)(=O)CCC2C(C)(C)C
• InChI: InChI=1S/C17H24N2.C16H22N2O.C16H20N2.C14H17NO2S.C14H20O2S.C14H18O.2C13H17FO2S.C13H17NO2.C12H14ClN3.C12H14N6.C9H12N2OS/c1-11(2)12(3)16-18-15-13(17(4,5)6)9-8-10-14(15)19(16)7;1-16(2,3)13-8-7-12-11-17-18(14(12)10-13)15-6-4-5-9-19-15;1-16(2,3)13-7-4-6-12(10-13)14-11-17-15-8-5-9-18(14)15;1-14(2,3)12-6-7-18(16,17)13-8-10(9-15)4-5-11(12)13;1-10-6-5-7-11-12(14(2,3)4)8-9-17(15,16)13(10)11;1-14(2,3)13-9-11(15)8-10-6-4-5-7-12(10)13;1-13(2,3)11-6-7-17(15,16)12-5-4-9(14)8-10(11)12;1-13(2,3)11-6-7-17(15,16)12-8-9(14)4-5-10(11)12;1-8-12(15)14-11-9(13(2,3)4)6-5-7-10(11)16-8;1-12(2,3)9-5-4-6-10(13)11(9)16-8-14-7-15-16;1-12(2,3)9-8(7-14-15-9)10-16-17-11-13-5-4-6-18(10)11;1-9(2,3)6-7(12)10-8-11(6)4-5-13-8/h8-10H,1-7H3;7-8,10-11,15H,4-6,9H2,1-3H3;4,6-7,10-11H,5,8-9H2,1-3H3;4-5,8,12H,6-7H2,1-3H3;5-7,12H,8-9H2,1-4H3;4-7,13H,8-9H2,1-3H3;2*4-5,8,11H,6-7H2,1-3H3;5-8H,1-4H3,(H,14,15);4-8H,1-3H3;4-7H,1-3H3,(H,14,15);4-5,12H,1-3H3
• InChIKey: FTXDASYGLHNZAF-UHFFFAOYSA-N
• XLogP: 38.41
• TPSA: 418.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 5
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2879.39
LogP ≤ 5	38.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-6-chlorophenyl)-1,2,4-triazole;4-tert-butyl-3,4-dihydro-1H-naphthalen-2-one;4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;5-tert-butylimidazo[2,1-b][1,3]thiazol-6-ol;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine?

The IUPAC name of 1-(2-tert-butyl-6-chlorophenyl)-1,2,4-triazole;4-tert-butyl-3,4-dihydro-1H-naphthalen-2-one;4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;5-tert-butylimidazo[2,1-b][1,3]thiazol-6-ol;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine (CID 158140723) is 1-(2-tert-butyl-6-chlorophenyl)-1,2,4-triazole;4-tert-butyl-3,4-dihydro-1H-naphthalen-2-one;4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;5-tert-butylimidazo[2,1-b][1,3]thiazol-6-ol;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine.

What is the SMILES notation for 1-(2-tert-butyl-6-chlorophenyl)-1,2,4-triazole;4-tert-butyl-3,4-dihydro-1H-naphthalen-2-one;4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;5-tert-butylimidazo[2,1-b][1,3]thiazol-6-ol;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine?

The canonical SMILES for 1-(2-tert-butyl-6-chlorophenyl)-1,2,4-triazole;4-tert-butyl-3,4-dihydro-1H-naphthalen-2-one;4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;5-tert-butylimidazo[2,1-b][1,3]thiazol-6-ol;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine is CC(C)(C)C1CC(=O)Cc2ccccc21.CC(C)(C)C1CCS(=O)(=O)c2cc(C#N)ccc21.CC(C)(C)C1CCS(=O)(=O)c2cc(F)ccc21.CC(C)(C)C1CCS(=O)(=O)c2ccc(F)cc21.CC(C)(C)c1[nH]ncc1-c1nnc2ncccn12.CC(C)(C)c1c(O)nc2sccn12.CC(C)(C)c1ccc2cnn(C3CCCCO3)c2c1.CC(C)(C)c1cccc(-c2cnc3n2CCC3)c1.CC(C)(C)c1cccc(Cl)c1-n1cncn1.CC(C)=C(C)c1nc2c(C(C)(C)C)cccc2n1C.CC1Oc2cccc(C(C)(C)C)c2NC1=O.Cc1cccc2c1S(=O)(=O)CCC2C(C)(C)C.

What is the InChIKey of 1-(2-tert-butyl-6-chlorophenyl)-1,2,4-triazole;4-tert-butyl-3,4-dihydro-1H-naphthalen-2-one;4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;5-tert-butylimidazo[2,1-b][1,3]thiazol-6-ol;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine?

The InChIKey is FTXDASYGLHNZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2.C16H22N2O.C16H20N2.C14H17NO2S.C14H20O2S.C14H18O.2C13H17FO2S.C13H17NO2.C12H14ClN3.C12H14N6.C9H12N2OS/c1-11(2)12(3)16-18-15-13(17(4,5)6)9-8-10-14(15)19(16)7;1-16(2,3)13-8-7-12-11-17-18(14(12)10-13)15-6-4-5-9-19-15;1-16(2,3)13-7-4-6-12(10-13)14-11-17-15-8-5-9-18(14)15;1-14(2,3)12-6-7-18(16,17)13-8-10(9-15)4-5-11(12)13;1-10-6-5-7-11-12(14(2,3)4)8-9-17(15,16)13(10)11;1-14(2,3)13-9-11(15)8-10-6-4-5-7-12(10)13;1-13(2,3)11-6-7-17(15,16)12-5-4-9(14)8-10(11)12;1-13(2,3)11-6-7-17(15,16)12-8-9(14)4-5-10(11)12;1-8-12(15)14-11-9(13(2,3)4)6-5-7-10(11)16-8;1-12(2,3)9-5-4-6-10(13)11(9)16-8-14-7-15-16;1-12(2,3)9-8(7-14-15-9)10-16-17-11-13-5-4-6-18(10)11;1-9(2,3)6-7(12)10-8-11(6)4-5-13-8/h8-10H,1-7H3;7-8,10-11,15H,4-6,9H2,1-3H3;4,6-7,10-11H,5,8-9H2,1-3H3;4-5,8,12H,6-7H2,1-3H3;5-7,12H,8-9H2,1-4H3;4-7,13H,8-9H2,1-3H3;2*4-5,8,11H,6-7H2,1-3H3;5-8H,1-4H3,(H,14,15);4-8H,1-3H3;4-7H,1-3H3,(H,14,15);4-5,12H,1-3H3.

What are the key properties of 1-(2-tert-butyl-6-chlorophenyl)-1,2,4-triazole;4-tert-butyl-3,4-dihydro-1H-naphthalen-2-one;4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;5-tert-butylimidazo[2,1-b][1,3]thiazol-6-ol;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine?

1-(2-tert-butyl-6-chlorophenyl)-1,2,4-triazole;4-tert-butyl-3,4-dihydro-1H-naphthalen-2-one;4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;5-tert-butylimidazo[2,1-b][1,3]thiazol-6-ol;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 2879.39 g/mol, XLogP of 38.41, 5 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-tert-butyl-6-chlorophenyl)-1,2,4-triazole;4-tert-butyl-3,4-dihydro-1H-naphthalen-2-one;4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;5-tert-butylimidazo[2,1-b][1,3]thiazol-6-ol;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 158140723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).