2-chloro-1-methyl-4-methylsulfonylbenzene;1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;1,3-difluoro-2-methyl-5-methylsulfonylbenzene;1,2-dimethyl-4-methylsulfonylbenzene;2-fluoro-1-methyl-4-methylsulfonylbenzene;4-fluoro-5-methyl-2-methylsulfonylpyridine;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-methylsulfonyl-2-(trifluoromethyl)benzene;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile

C115H118Cl3F9N24O14S7 — CID 158194374

About 2-chloro-1-methyl-4-methylsulfonylbenzene;1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;1,3-difluoro-2-methyl-5-methylsulfonylbenzene;1,2-dimethyl-4-methylsulfonylbenzene;2-fluoro-1-methyl-4-methylsulfonylbenzene;4-fluoro-5-methyl-2-methylsulfonylpyridine;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-methylsulfonyl-2-(trifluoromethyl)benzene;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile

2-chloro-1-methyl-4-methylsulfonylbenzene;1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;1,3-difluoro-2-methyl-5-methylsulfonylbenzene;1,2-dimethyl-4-methylsulfonylbenzene;2-fluoro-1-methyl-4-methylsulfonylbenzene;4-fluoro-5-methyl-2-methylsulfonylpyridine;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-methylsulfonyl-2-(trifluoromethyl)benzene;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile (PubChem CID 158194374) has the molecular formula C115H118Cl3F9N24O14S7 and a molecular weight of 2562.17 g/mol. Its IUPAC name is 2-chloro-1-methyl-4-methylsulfonylbenzene;1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;1,3-difluoro-2-methyl-5-methylsulfonylbenzene;1,2-dimethyl-4-methylsulfonylbenzene;2-fluoro-1-methyl-4-methylsulfonylbenzene;4-fluoro-5-methyl-2-methylsulfonylpyridine;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-methylsulfonyl-2-(trifluoromethyl)benzene;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-chloro-1-methyl-4-methylsulfonylbenzene;1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;1,3-difluoro-2-methyl-5-methylsulfonylbenzene;1,2-dimethyl-4-methylsulfonylbenzene;2-fluoro-1-methyl-4-methylsulfonylbenzene;4-fluoro-5-methyl-2-methylsulfonylpyridine;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-methylsulfonyl-2-(trifluoromethyl)benzene;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile
• PubChem CID: 158194374
• Molecular Formula: C115H118Cl3F9N24O14S7
• Molecular Weight: 2562.17 g/mol
• Exact Mass: 2558.62
• IUPAC Name: 2-chloro-1-methyl-4-methylsulfonylbenzene;1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;1,3-difluoro-2-methyl-5-methylsulfonylbenzene;1,2-dimethyl-4-methylsulfonylbenzene;2-fluoro-1-methyl-4-methylsulfonylbenzene;4-fluoro-5-methyl-2-methylsulfonylpyridine;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-methylsulfonyl-2-(trifluoromethyl)benzene;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile
• SMILES: Cc1c(F)cc(S(C)(=O)=O)cc1F.Cc1ccc(-n2cncn2)cc1.Cc1ccc(-n2cncn2)cc1Cl.Cc1ccc(-n2cncn2)cc1F.Cc1ccc(-n2cnnn2)cc1.Cc1ccc(-n2cnnn2)cc1Cl.Cc1ccc(-n2cnnn2)cc1F.Cc1ccc(S(C)(=O)=O)cc1.Cc1ccc(S(C)(=O)=O)cc1C.Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F.Cc1ccc(S(C)(=O)=O)cc1Cl.Cc1ccc(S(C)(=O)=O)cc1F.Cc1ccncc1C#N.Cc1cnc(S(C)(=O)=O)cc1F
• InChI: InChI=1S/C9H8ClN3.C9H9F3O2S.C9H8FN3.C9H9N3.C9H12O2S.C8H7ClN4.C8H9ClO2S.C8H8F2O2S.C8H7FN4.C8H9FO2S.C8H8N4.C8H10O2S.C7H8FNO2S.C7H6N2/c1-7-2-3-8(4-9(7)10)13-6-11-5-12-13;1-6-3-4-7(15(2,13)14)5-8(6)9(10,11)12;1-7-2-3-8(4-9(7)10)13-6-11-5-12-13;1-8-2-4-9(5-3-8)12-7-10-6-11-12;1-7-4-5-9(6-8(7)2)12(3,10)11;1-6-2-3-7(4-8(6)9)13-5-10-11-12-13;1-6-3-4-7(5-8(6)9)12(2,10)11;1-5-7(9)3-6(4-8(5)10)13(2,11)12;1-6-2-3-7(4-8(6)9)13-5-10-11-12-13;1-6-3-4-7(5-8(6)9)12(2,10)11;1-7-2-4-8(5-3-7)12-6-9-10-11-12;1-7-3-5-8(6-4-7)11(2,9)10;1-5-4-9-7(3-6(5)8)12(2,10)11;1-6-2-3-9-5-7(6)4-8/h2-6H,1H3;3-5H,1-2H3;2-6H,1H3;2-7H,1H3;4-6H,1-3H3;2-5H,1H3;3-5H,1-2H3;3-4H,1-2H3;2-5H,1H3;3-5H,1-2H3;2-6H,1H3;3-6H,1-2H3;3-4H,1-2H3;2-3,5H,1H3
• InChIKey: GADUJJOLIJNLJB-UHFFFAOYSA-N
• XLogP: 22.21
• TPSA: 511.48 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 13
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2562.17
LogP ≤ 5	22.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methyl-4-methylsulfonylbenzene;1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;1,3-difluoro-2-methyl-5-methylsulfonylbenzene;1,2-dimethyl-4-methylsulfonylbenzene;2-fluoro-1-methyl-4-methylsulfonylbenzene;4-fluoro-5-methyl-2-methylsulfonylpyridine;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-methylsulfonyl-2-(trifluoromethyl)benzene;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile?

The IUPAC name of 2-chloro-1-methyl-4-methylsulfonylbenzene;1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;1,3-difluoro-2-methyl-5-methylsulfonylbenzene;1,2-dimethyl-4-methylsulfonylbenzene;2-fluoro-1-methyl-4-methylsulfonylbenzene;4-fluoro-5-methyl-2-methylsulfonylpyridine;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-methylsulfonyl-2-(trifluoromethyl)benzene;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile (CID 158194374) is 2-chloro-1-methyl-4-methylsulfonylbenzene;1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;1,3-difluoro-2-methyl-5-methylsulfonylbenzene;1,2-dimethyl-4-methylsulfonylbenzene;2-fluoro-1-methyl-4-methylsulfonylbenzene;4-fluoro-5-methyl-2-methylsulfonylpyridine;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-methylsulfonyl-2-(trifluoromethyl)benzene;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile.

What is the SMILES notation for 2-chloro-1-methyl-4-methylsulfonylbenzene;1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;1,3-difluoro-2-methyl-5-methylsulfonylbenzene;1,2-dimethyl-4-methylsulfonylbenzene;2-fluoro-1-methyl-4-methylsulfonylbenzene;4-fluoro-5-methyl-2-methylsulfonylpyridine;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-methylsulfonyl-2-(trifluoromethyl)benzene;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile?

The canonical SMILES for 2-chloro-1-methyl-4-methylsulfonylbenzene;1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;1,3-difluoro-2-methyl-5-methylsulfonylbenzene;1,2-dimethyl-4-methylsulfonylbenzene;2-fluoro-1-methyl-4-methylsulfonylbenzene;4-fluoro-5-methyl-2-methylsulfonylpyridine;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-methylsulfonyl-2-(trifluoromethyl)benzene;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile is Cc1c(F)cc(S(C)(=O)=O)cc1F.Cc1ccc(-n2cncn2)cc1.Cc1ccc(-n2cncn2)cc1Cl.Cc1ccc(-n2cncn2)cc1F.Cc1ccc(-n2cnnn2)cc1.Cc1ccc(-n2cnnn2)cc1Cl.Cc1ccc(-n2cnnn2)cc1F.Cc1ccc(S(C)(=O)=O)cc1.Cc1ccc(S(C)(=O)=O)cc1C.Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F.Cc1ccc(S(C)(=O)=O)cc1Cl.Cc1ccc(S(C)(=O)=O)cc1F.Cc1ccncc1C#N.Cc1cnc(S(C)(=O)=O)cc1F.

What is the InChIKey of 2-chloro-1-methyl-4-methylsulfonylbenzene;1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;1,3-difluoro-2-methyl-5-methylsulfonylbenzene;1,2-dimethyl-4-methylsulfonylbenzene;2-fluoro-1-methyl-4-methylsulfonylbenzene;4-fluoro-5-methyl-2-methylsulfonylpyridine;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-methylsulfonyl-2-(trifluoromethyl)benzene;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile?

The InChIKey is GADUJJOLIJNLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3.C9H9F3O2S.C9H8FN3.C9H9N3.C9H12O2S.C8H7ClN4.C8H9ClO2S.C8H8F2O2S.C8H7FN4.C8H9FO2S.C8H8N4.C8H10O2S.C7H8FNO2S.C7H6N2/c1-7-2-3-8(4-9(7)10)13-6-11-5-12-13;1-6-3-4-7(15(2,13)14)5-8(6)9(10,11)12;1-7-2-3-8(4-9(7)10)13-6-11-5-12-13;1-8-2-4-9(5-3-8)12-7-10-6-11-12;1-7-4-5-9(6-8(7)2)12(3,10)11;1-6-2-3-7(4-8(6)9)13-5-10-11-12-13;1-6-3-4-7(5-8(6)9)12(2,10)11;1-5-7(9)3-6(4-8(5)10)13(2,11)12;1-6-2-3-7(4-8(6)9)13-5-10-11-12-13;1-6-3-4-7(5-8(6)9)12(2,10)11;1-7-2-4-8(5-3-7)12-6-9-10-11-12;1-7-3-5-8(6-4-7)11(2,9)10;1-5-4-9-7(3-6(5)8)12(2,10)11;1-6-2-3-9-5-7(6)4-8/h2-6H,1H3;3-5H,1-2H3;2-6H,1H3;2-7H,1H3;4-6H,1-3H3;2-5H,1H3;3-5H,1-2H3;3-4H,1-2H3;2-5H,1H3;3-5H,1-2H3;2-6H,1H3;3-6H,1-2H3;3-4H,1-2H3;2-3,5H,1H3.

What are the key properties of 2-chloro-1-methyl-4-methylsulfonylbenzene;1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;1,3-difluoro-2-methyl-5-methylsulfonylbenzene;1,2-dimethyl-4-methylsulfonylbenzene;2-fluoro-1-methyl-4-methylsulfonylbenzene;4-fluoro-5-methyl-2-methylsulfonylpyridine;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-methylsulfonyl-2-(trifluoromethyl)benzene;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile?

2-chloro-1-methyl-4-methylsulfonylbenzene;1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;1,3-difluoro-2-methyl-5-methylsulfonylbenzene;1,2-dimethyl-4-methylsulfonylbenzene;2-fluoro-1-methyl-4-methylsulfonylbenzene;4-fluoro-5-methyl-2-methylsulfonylpyridine;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-methylsulfonyl-2-(trifluoromethyl)benzene;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile has a molecular weight of 2562.17 g/mol, XLogP of 22.21, 13 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-methyl-4-methylsulfonylbenzene;1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;1,3-difluoro-2-methyl-5-methylsulfonylbenzene;1,2-dimethyl-4-methylsulfonylbenzene;2-fluoro-1-methyl-4-methylsulfonylbenzene;4-fluoro-5-methyl-2-methylsulfonylpyridine;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-methylsulfonyl-2-(trifluoromethyl)benzene;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 158194374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).