1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;pentakis(1,2-dimethyl-4-methylsulfonylbenzene);4,5-dimethyl-2-methylsulfonylpyridine;bis(5-(3,4-dimethylphenyl)-1,3,2-dioxathiane 2-oxide);1-fluoro-2,3-dimethyl-5-methylsulfonylbenzene;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;5-methyl-2-methylsulfonylpyridine;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile

C₁₅₇H₁₈₂Cl₂F₃N₂₅O₂₄S₁₁ — CID 157104428

About 1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;pentakis(1,2-dimethyl-4-methylsulfonylbenzene);4,5-dimethyl-2-methylsulfonylpyridine;bis(5-(3,4-dimethylphenyl)-1,3,2-dioxathiane 2-oxide);1-fluoro-2,3-dimethyl-5-methylsulfonylbenzene;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;5-methyl-2-methylsulfonylpyridine;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile

1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;pentakis(1,2-dimethyl-4-methylsulfonylbenzene);4,5-dimethyl-2-methylsulfonylpyridine;bis(5-(3,4-dimethylphenyl)-1,3,2-dioxathiane 2-oxide);1-fluoro-2,3-dimethyl-5-methylsulfonylbenzene;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;5-methyl-2-methylsulfonylpyridine;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile (PubChem CID 157104428) has the molecular formula C₁₅₇H₁₈₂Cl₂F₃N₂₅O₂₄S₁₁ and a molecular weight of 3283.97 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;pentakis(1,2-dimethyl-4-methylsulfonylbenzene);4,5-dimethyl-2-methylsulfonylpyridine;bis(5-(3,4-dimethylphenyl)-1,3,2-dioxathiane 2-oxide);1-fluoro-2,3-dimethyl-5-methylsulfonylbenzene;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;5-methyl-2-methylsulfonylpyridine;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;pentakis(1,2-dimethyl-4-methylsulfonylbenzene);4,5-dimethyl-2-methylsulfonylpyridine;bis(5-(3,4-dimethylphenyl)-1,3,2-dioxathiane 2-oxide);1-fluoro-2,3-dimethyl-5-methylsulfonylbenzene;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;5-methyl-2-methylsulfonylpyridine;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile
• PubChem CID: 157104428
• Molecular Formula: C₁₅₇H₁₈₂Cl₂F₃N₂₅O₂₄S₁₁
• Molecular Weight: 3283.97 g/mol
• Exact Mass: 3280.00
• IUPAC Name: 1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;pentakis(1,2-dimethyl-4-methylsulfonylbenzene);4,5-dimethyl-2-methylsulfonylpyridine;bis(5-(3,4-dimethylphenyl)-1,3,2-dioxathiane 2-oxide);1-fluoro-2,3-dimethyl-5-methylsulfonylbenzene;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;5-methyl-2-methylsulfonylpyridine;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile
• SMILES: Cc1cc(S(C)(=O)=O)cc(F)c1C.Cc1ccc(-n2cncn2)cc1.Cc1ccc(-n2cncn2)cc1Cl.Cc1ccc(-n2cncn2)cc1F.Cc1ccc(-n2cnnn2)cc1.Cc1ccc(-n2cnnn2)cc1Cl.Cc1ccc(-n2cnnn2)cc1F.Cc1ccc(C2COS(=O)OC2)cc1C.Cc1ccc(C2COS(=O)OC2)cc1C.Cc1ccc(S(C)(=O)=O)cc1.Cc1ccc(S(C)(=O)=O)cc1C.Cc1ccc(S(C)(=O)=O)cc1C.Cc1ccc(S(C)(=O)=O)cc1C.Cc1ccc(S(C)(=O)=O)cc1C.Cc1ccc(S(C)(=O)=O)cc1C.Cc1ccc(S(C)(=O)=O)nc1.Cc1ccncc1C#N.Cc1cnc(S(C)(=O)=O)cc1C
• InChI: InChI=1S/2C11H14O3S.C9H8ClN3.C9H8FN3.C9H11FO2S.C9H9N3.5C9H12O2S.C8H7ClN4.C8H7FN4.C8H8N4.C8H11NO2S.C8H10O2S.C7H6N2.C7H9NO2S/c2*1-8-3-4-10(5-9(8)2)11-6-13-15(12)14-7-11;2*1-7-2-3-8(4-9(7)10)13-6-11-5-12-13;1-6-4-8(13(3,11)12)5-9(10)7(6)2;1-8-2-4-9(5-3-8)12-7-10-6-11-12;5*1-7-4-5-9(6-8(7)2)12(3,10)11;2*1-6-2-3-7(4-8(6)9)13-5-10-11-12-13;1-7-2-4-8(5-3-7)12-6-9-10-11-12;1-6-4-8(12(3,10)11)9-5-7(6)2;1-7-3-5-8(6-4-7)11(2,9)10;1-6-2-3-9-5-7(6)4-8;1-6-3-4-7(8-5-6)11(2,9)10/h2*3-5,11H,6-7H2,1-2H3;2*2-6H,1H3;4-5H,1-3H3;2-7H,1H3;5*4-6H,1-3H3;2*2-5H,1H3;2-6H,1H3;4-5H,1-3H3;3-6H,1-2H3;2-3,5H,1H3;3-5H,1-2H3
• InChIKey: AGDGLUNPLLBWAU-UHFFFAOYSA-N
• XLogP: 28.19
• TPSA: 663.71 Ų
• H-Bond Acceptors: 49
• Rotatable Bonds: 17
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3283.97
LogP ≤ 5	28.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	49

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;pentakis(1,2-dimethyl-4-methylsulfonylbenzene);4,5-dimethyl-2-methylsulfonylpyridine;bis(5-(3,4-dimethylphenyl)-1,3,2-dioxathiane 2-oxide);1-fluoro-2,3-dimethyl-5-methylsulfonylbenzene;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;5-methyl-2-methylsulfonylpyridine;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile?

The IUPAC name of 1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;pentakis(1,2-dimethyl-4-methylsulfonylbenzene);4,5-dimethyl-2-methylsulfonylpyridine;bis(5-(3,4-dimethylphenyl)-1,3,2-dioxathiane 2-oxide);1-fluoro-2,3-dimethyl-5-methylsulfonylbenzene;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;5-methyl-2-methylsulfonylpyridine;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile (CID 157104428) is 1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;pentakis(1,2-dimethyl-4-methylsulfonylbenzene);4,5-dimethyl-2-methylsulfonylpyridine;bis(5-(3,4-dimethylphenyl)-1,3,2-dioxathiane 2-oxide);1-fluoro-2,3-dimethyl-5-methylsulfonylbenzene;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;5-methyl-2-methylsulfonylpyridine;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile.

What is the SMILES notation for 1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;pentakis(1,2-dimethyl-4-methylsulfonylbenzene);4,5-dimethyl-2-methylsulfonylpyridine;bis(5-(3,4-dimethylphenyl)-1,3,2-dioxathiane 2-oxide);1-fluoro-2,3-dimethyl-5-methylsulfonylbenzene;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;5-methyl-2-methylsulfonylpyridine;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile?

The canonical SMILES for 1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;pentakis(1,2-dimethyl-4-methylsulfonylbenzene);4,5-dimethyl-2-methylsulfonylpyridine;bis(5-(3,4-dimethylphenyl)-1,3,2-dioxathiane 2-oxide);1-fluoro-2,3-dimethyl-5-methylsulfonylbenzene;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;5-methyl-2-methylsulfonylpyridine;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile is Cc1cc(S(C)(=O)=O)cc(F)c1C.Cc1ccc(-n2cncn2)cc1.Cc1ccc(-n2cncn2)cc1Cl.Cc1ccc(-n2cncn2)cc1F.Cc1ccc(-n2cnnn2)cc1.Cc1ccc(-n2cnnn2)cc1Cl.Cc1ccc(-n2cnnn2)cc1F.Cc1ccc(C2COS(=O)OC2)cc1C.Cc1ccc(C2COS(=O)OC2)cc1C.Cc1ccc(S(C)(=O)=O)cc1.Cc1ccc(S(C)(=O)=O)cc1C.Cc1ccc(S(C)(=O)=O)cc1C.Cc1ccc(S(C)(=O)=O)cc1C.Cc1ccc(S(C)(=O)=O)cc1C.Cc1ccc(S(C)(=O)=O)cc1C.Cc1ccc(S(C)(=O)=O)nc1.Cc1ccncc1C#N.Cc1cnc(S(C)(=O)=O)cc1C.

What is the InChIKey of 1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;pentakis(1,2-dimethyl-4-methylsulfonylbenzene);4,5-dimethyl-2-methylsulfonylpyridine;bis(5-(3,4-dimethylphenyl)-1,3,2-dioxathiane 2-oxide);1-fluoro-2,3-dimethyl-5-methylsulfonylbenzene;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;5-methyl-2-methylsulfonylpyridine;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile?

The InChIKey is AGDGLUNPLLBWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14O3S.C9H8ClN3.C9H8FN3.C9H11FO2S.C9H9N3.5C9H12O2S.C8H7ClN4.C8H7FN4.C8H8N4.C8H11NO2S.C8H10O2S.C7H6N2.C7H9NO2S/c2*1-8-3-4-10(5-9(8)2)11-6-13-15(12)14-7-11;2*1-7-2-3-8(4-9(7)10)13-6-11-5-12-13;1-6-4-8(13(3,11)12)5-9(10)7(6)2;1-8-2-4-9(5-3-8)12-7-10-6-11-12;5*1-7-4-5-9(6-8(7)2)12(3,10)11;2*1-6-2-3-7(4-8(6)9)13-5-10-11-12-13;1-7-2-4-8(5-3-7)12-6-9-10-11-12;1-6-4-8(12(3,10)11)9-5-7(6)2;1-7-3-5-8(6-4-7)11(2,9)10;1-6-2-3-9-5-7(6)4-8;1-6-3-4-7(8-5-6)11(2,9)10/h2*3-5,11H,6-7H2,1-2H3;2*2-6H,1H3;4-5H,1-3H3;2-7H,1H3;5*4-6H,1-3H3;2*2-5H,1H3;2-6H,1H3;4-5H,1-3H3;3-6H,1-2H3;2-3,5H,1H3;3-5H,1-2H3.

What are the key properties of 1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;pentakis(1,2-dimethyl-4-methylsulfonylbenzene);4,5-dimethyl-2-methylsulfonylpyridine;bis(5-(3,4-dimethylphenyl)-1,3,2-dioxathiane 2-oxide);1-fluoro-2,3-dimethyl-5-methylsulfonylbenzene;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;5-methyl-2-methylsulfonylpyridine;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile?

1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;pentakis(1,2-dimethyl-4-methylsulfonylbenzene);4,5-dimethyl-2-methylsulfonylpyridine;bis(5-(3,4-dimethylphenyl)-1,3,2-dioxathiane 2-oxide);1-fluoro-2,3-dimethyl-5-methylsulfonylbenzene;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;5-methyl-2-methylsulfonylpyridine;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile has a molecular weight of 3283.97 g/mol, XLogP of 28.19, 17 rotatable bonds, 0 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methylphenyl)tetrazole;1-(3-chloro-4-methylphenyl)-1,2,4-triazole;pentakis(1,2-dimethyl-4-methylsulfonylbenzene);4,5-dimethyl-2-methylsulfonylpyridine;bis(5-(3,4-dimethylphenyl)-1,3,2-dioxathiane 2-oxide);1-fluoro-2,3-dimethyl-5-methylsulfonylbenzene;1-(3-fluoro-4-methylphenyl)tetrazole;1-(3-fluoro-4-methylphenyl)-1,2,4-triazole;1-methyl-4-methylsulfonylbenzene;5-methyl-2-methylsulfonylpyridine;1-(4-methylphenyl)tetrazole;1-(4-methylphenyl)-1,2,4-triazole;4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 157104428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157104428 — identifiers, structure, computed properties (public domain)

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