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

IUPAC1-(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
SMILESCc1cc(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
InChIInChI=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
InChIKeyAGDGLUNPLLBWAU-UHFFFAOYSA-N
MW3283.97 g/mol
LogP28.19
Rot. Bonds17

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 Name1-(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 CID157104428
Molecular FormulaC157H182Cl2F3N25O24S11
Molecular Weight3283.97 g/mol
Exact Mass3280.00
IUPAC Name1-(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
SMILESCc1cc(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
InChIInChI=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
InChIKeyAGDGLUNPLLBWAU-UHFFFAOYSA-N
XLogP28.19
TPSA663.71 Ų
H-Bond Donors
H-Bond Acceptors49
Rotatable Bonds17
Heavy Atoms222
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003283.97
LogP ≤ 528.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1049

Analyze 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 with MolForge

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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).