1-benzyl-4-methylpyrazole;N-(2-chloro-5-methyl-3-pyridinyl)benzenesulfonamide;2-chloro-5-methylthiophene;2-(cyclopropylmethoxy)-5-methylpyridine;2,5-dimethylthiophene;2-ethoxy-5-methylpyridine;2-methoxy-3-methylpyridine;2-methoxy-5-methylpyridine;2-methyl-1-benzothiophene;3-methylfuran;1-methylimidazole;4-methylisoquinoline;5-methyl-2-propan-2-yloxypyridine;5-methyl-1H-pyridin-2-one;N-(5-methyl-2-pyridinyl)acetamide;5-methylpyrimidin-2-amine;2-methylthiophene;3-methylthiophene;1-methyl-1,2,4-triazole

C135H161Cl2N21O10S6 — CID 161413306

IUPAC1-benzyl-4-methylpyrazole;N-(2-chloro-5-methyl-3-pyridinyl)benzenesulfonamide;2-chloro-5-methylthiophene;2-(cyclopropylmethoxy)-5-methylpyridine;2,5-dimethylthiophene;2-ethoxy-5-methylpyridine;2-methoxy-3-methylpyridine;2-methoxy-5-methylpyridine;2-methyl-1-benzothiophene;3-methylfuran;1-methylimidazole;4-methylisoquinoline;5-methyl-2-propan-2-yloxypyridine;5-methyl-1H-pyridin-2-one;N-(5-methyl-2-pyridinyl)acetamide;5-methylpyrimidin-2-amine;2-methylthiophene;3-methylthiophene;1-methyl-1,2,4-triazole
SMILESCC(=O)Nc1ccc(C)cn1.CCOc1ccc(C)cn1.COc1ccc(C)cn1.COc1ncccc1C.Cc1cc2ccccc2s1.Cc1ccc(=O)[nH]c1.Cc1ccc(C)s1.Cc1ccc(Cl)s1.Cc1ccc(OC(C)C)nc1.Cc1ccc(OCC2CC2)nc1.Cc1cccs1.Cc1ccoc1.Cc1ccsc1.Cc1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1.Cc1cnc(N)nc1.Cc1cncc2ccccc12.Cc1cnn(Cc2ccccc2)c1.Cn1ccnc1.Cn1cncn1
InChIInChI=1S/C12H11ClN2O2S.C11H12N2.C10H13NO.C10H9N.C9H13NO.C9H8S.C8H10N2O.C8H11NO.2C7H9NO.C6H7NO.C6H8S.C5H5ClS.C5H7N3.C5H6O.2C5H6S.C4H6N2.C3H5N3/c1-9-7-11(12(13)14-8-9)15-18(16,17)10-5-3-2-4-6-10;1-10-7-12-13(8-10)9-11-5-3-2-4-6-11;1-8-2-5-10(11-6-8)12-7-9-3-4-9;1-8-6-11-7-9-4-2-3-5-10(8)9;1-7(2)11-9-5-4-8(3)6-10-9;1-7-6-8-4-2-3-5-9(8)10-7;1-6-3-4-8(9-5-6)10-7(2)11;1-3-10-8-5-4-7(2)6-9-8;1-6-3-4-7(9-2)8-5-6;1-6-4-3-5-8-7(6)9-2;1-5-2-3-6(8)7-4-5;1-5-3-4-6(2)7-5;1-4-2-3-5(6)7-4;1-4-2-7-5(6)8-3-4;2*1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-6-3-2-5-4-6;1-6-3-4-2-5-6/h2-8,15H,1H3;2-8H,9H2,1H3;2,5-6,9H,3-4,7H2,1H3;2-7H,1H3;4-7H,1-3H3;2-6H,1H3;3-5H,1-2H3,(H,9,10,11);4-6H,3H2,1-2H3;2*3-5H,1-2H3;2-4H,1H3,(H,7,8);3-4H,1-2H3;2-3H,1H3;2-3H,1H3,(H2,6,7,8);4*2-4H,1H3;2-3H,1H3
InChIKeyVVTIKOICSHOSBB-UHFFFAOYSA-N
MW2501.22 g/mol
LogP33.19
Rot. Bonds15

About 1-benzyl-4-methylpyrazole;N-(2-chloro-5-methyl-3-pyridinyl)benzenesulfonamide;2-chloro-5-methylthiophene;2-(cyclopropylmethoxy)-5-methylpyridine;2,5-dimethylthiophene;2-ethoxy-5-methylpyridine;2-methoxy-3-methylpyridine;2-methoxy-5-methylpyridine;2-methyl-1-benzothiophene;3-methylfuran;1-methylimidazole;4-methylisoquinoline;5-methyl-2-propan-2-yloxypyridine;5-methyl-1H-pyridin-2-one;N-(5-methyl-2-pyridinyl)acetamide;5-methylpyrimidin-2-amine;2-methylthiophene;3-methylthiophene;1-methyl-1,2,4-triazole

1-benzyl-4-methylpyrazole;N-(2-chloro-5-methyl-3-pyridinyl)benzenesulfonamide;2-chloro-5-methylthiophene;2-(cyclopropylmethoxy)-5-methylpyridine;2,5-dimethylthiophene;2-ethoxy-5-methylpyridine;2-methoxy-3-methylpyridine;2-methoxy-5-methylpyridine;2-methyl-1-benzothiophene;3-methylfuran;1-methylimidazole;4-methylisoquinoline;5-methyl-2-propan-2-yloxypyridine;5-methyl-1H-pyridin-2-one;N-(5-methyl-2-pyridinyl)acetamide;5-methylpyrimidin-2-amine;2-methylthiophene;3-methylthiophene;1-methyl-1,2,4-triazole (PubChem CID 161413306) has the molecular formula C135H161Cl2N21O10S6 and a molecular weight of 2501.22 g/mol. Its IUPAC name is 1-benzyl-4-methylpyrazole;N-(2-chloro-5-methyl-3-pyridinyl)benzenesulfonamide;2-chloro-5-methylthiophene;2-(cyclopropylmethoxy)-5-methylpyridine;2,5-dimethylthiophene;2-ethoxy-5-methylpyridine;2-methoxy-3-methylpyridine;2-methoxy-5-methylpyridine;2-methyl-1-benzothiophene;3-methylfuran;1-methylimidazole;4-methylisoquinoline;5-methyl-2-propan-2-yloxypyridine;5-methyl-1H-pyridin-2-one;N-(5-methyl-2-pyridinyl)acetamide;5-methylpyrimidin-2-amine;2-methylthiophene;3-methylthiophene;1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-benzyl-4-methylpyrazole;N-(2-chloro-5-methyl-3-pyridinyl)benzenesulfonamide;2-chloro-5-methylthiophene;2-(cyclopropylmethoxy)-5-methylpyridine;2,5-dimethylthiophene;2-ethoxy-5-methylpyridine;2-methoxy-3-methylpyridine;2-methoxy-5-methylpyridine;2-methyl-1-benzothiophene;3-methylfuran;1-methylimidazole;4-methylisoquinoline;5-methyl-2-propan-2-yloxypyridine;5-methyl-1H-pyridin-2-one;N-(5-methyl-2-pyridinyl)acetamide;5-methylpyrimidin-2-amine;2-methylthiophene;3-methylthiophene;1-methyl-1,2,4-triazole
PubChem CID161413306
Molecular FormulaC135H161Cl2N21O10S6
Molecular Weight2501.22 g/mol
Exact Mass2498.04
IUPAC Name1-benzyl-4-methylpyrazole;N-(2-chloro-5-methyl-3-pyridinyl)benzenesulfonamide;2-chloro-5-methylthiophene;2-(cyclopropylmethoxy)-5-methylpyridine;2,5-dimethylthiophene;2-ethoxy-5-methylpyridine;2-methoxy-3-methylpyridine;2-methoxy-5-methylpyridine;2-methyl-1-benzothiophene;3-methylfuran;1-methylimidazole;4-methylisoquinoline;5-methyl-2-propan-2-yloxypyridine;5-methyl-1H-pyridin-2-one;N-(5-methyl-2-pyridinyl)acetamide;5-methylpyrimidin-2-amine;2-methylthiophene;3-methylthiophene;1-methyl-1,2,4-triazole
SMILESCC(=O)Nc1ccc(C)cn1.CCOc1ccc(C)cn1.COc1ccc(C)cn1.COc1ncccc1C.Cc1cc2ccccc2s1.Cc1ccc(=O)[nH]c1.Cc1ccc(C)s1.Cc1ccc(Cl)s1.Cc1ccc(OC(C)C)nc1.Cc1ccc(OCC2CC2)nc1.Cc1cccs1.Cc1ccoc1.Cc1ccsc1.Cc1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1.Cc1cnc(N)nc1.Cc1cncc2ccccc12.Cc1cnn(Cc2ccccc2)c1.Cn1ccnc1.Cn1cncn1
InChIInChI=1S/C12H11ClN2O2S.C11H12N2.C10H13NO.C10H9N.C9H13NO.C9H8S.C8H10N2O.C8H11NO.2C7H9NO.C6H7NO.C6H8S.C5H5ClS.C5H7N3.C5H6O.2C5H6S.C4H6N2.C3H5N3/c1-9-7-11(12(13)14-8-9)15-18(16,17)10-5-3-2-4-6-10;1-10-7-12-13(8-10)9-11-5-3-2-4-6-11;1-8-2-5-10(11-6-8)12-7-9-3-4-9;1-8-6-11-7-9-4-2-3-5-10(8)9;1-7(2)11-9-5-4-8(3)6-10-9;1-7-6-8-4-2-3-5-9(8)10-7;1-6-3-4-8(9-5-6)10-7(2)11;1-3-10-8-5-4-7(2)6-9-8;1-6-3-4-7(9-2)8-5-6;1-6-4-3-5-8-7(6)9-2;1-5-2-3-6(8)7-4-5;1-5-3-4-6(2)7-5;1-4-2-3-5(6)7-4;1-4-2-7-5(6)8-3-4;2*1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-6-3-2-5-4-6;1-6-3-4-2-5-6/h2-8,15H,1H3;2-8H,9H2,1H3;2,5-6,9H,3-4,7H2,1H3;2-7H,1H3;4-7H,1-3H3;2-6H,1H3;3-5H,1-2H3,(H,9,10,11);4-6H,3H2,1-2H3;2*3-5H,1-2H3;2-4H,1H3,(H,7,8);3-4H,1-2H3;2-3H,1H3;2-3H,1H3,(H2,6,7,8);4*2-4H,1H3;2-3H,1H3
InChIKeyVVTIKOICSHOSBB-UHFFFAOYSA-N
XLogP33.19
TPSA388.69 Ų
H-Bond Donors4
H-Bond Acceptors33
Rotatable Bonds15
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002501.22
LogP ≤ 533.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-benzyl-4-methylpyrazole;N-(2-chloro-5-methyl-3-pyridinyl)benzenesulfonamide;2-chloro-5-methylthiophene;2-(cyclopropylmethoxy)-5-methylpyridine;2,5-dimethylthiophene;2-ethoxy-5-methylpyridine;2-methoxy-3-methylpyridine;2-methoxy-5-methylpyridine;2-methyl-1-benzothiophene;3-methylfuran;1-methylimidazole;4-methylisoquinoline;5-methyl-2-propan-2-yloxypyridine;5-methyl-1H-pyridin-2-one;N-(5-methyl-2-pyridinyl)acetamide;5-methylpyrimidin-2-amine;2-methylthiophene;3-methylthiophene;1-methyl-1,2,4-triazole with MolForge

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Launch Full Analysis

Related Compounds

3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylbenzimidazol-5-yl)oxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methyl-2-oxo-4-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(2-oxo-1H-pyridin-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide
CID 167706386

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-methylpyrazole;N-(2-chloro-5-methyl-3-pyridinyl)benzenesulfonamide;2-chloro-5-methylthiophene;2-(cyclopropylmethoxy)-5-methylpyridine;2,5-dimethylthiophene;2-ethoxy-5-methylpyridine;2-methoxy-3-methylpyridine;2-methoxy-5-methylpyridine;2-methyl-1-benzothiophene;3-methylfuran;1-methylimidazole;4-methylisoquinoline;5-methyl-2-propan-2-yloxypyridine;5-methyl-1H-pyridin-2-one;N-(5-methyl-2-pyridinyl)acetamide;5-methylpyrimidin-2-amine;2-methylthiophene;3-methylthiophene;1-methyl-1,2,4-triazole?
The IUPAC name of 1-benzyl-4-methylpyrazole;N-(2-chloro-5-methyl-3-pyridinyl)benzenesulfonamide;2-chloro-5-methylthiophene;2-(cyclopropylmethoxy)-5-methylpyridine;2,5-dimethylthiophene;2-ethoxy-5-methylpyridine;2-methoxy-3-methylpyridine;2-methoxy-5-methylpyridine;2-methyl-1-benzothiophene;3-methylfuran;1-methylimidazole;4-methylisoquinoline;5-methyl-2-propan-2-yloxypyridine;5-methyl-1H-pyridin-2-one;N-(5-methyl-2-pyridinyl)acetamide;5-methylpyrimidin-2-amine;2-methylthiophene;3-methylthiophene;1-methyl-1,2,4-triazole (CID 161413306) is 1-benzyl-4-methylpyrazole;N-(2-chloro-5-methyl-3-pyridinyl)benzenesulfonamide;2-chloro-5-methylthiophene;2-(cyclopropylmethoxy)-5-methylpyridine;2,5-dimethylthiophene;2-ethoxy-5-methylpyridine;2-methoxy-3-methylpyridine;2-methoxy-5-methylpyridine;2-methyl-1-benzothiophene;3-methylfuran;1-methylimidazole;4-methylisoquinoline;5-methyl-2-propan-2-yloxypyridine;5-methyl-1H-pyridin-2-one;N-(5-methyl-2-pyridinyl)acetamide;5-methylpyrimidin-2-amine;2-methylthiophene;3-methylthiophene;1-methyl-1,2,4-triazole.
What is the SMILES notation for 1-benzyl-4-methylpyrazole;N-(2-chloro-5-methyl-3-pyridinyl)benzenesulfonamide;2-chloro-5-methylthiophene;2-(cyclopropylmethoxy)-5-methylpyridine;2,5-dimethylthiophene;2-ethoxy-5-methylpyridine;2-methoxy-3-methylpyridine;2-methoxy-5-methylpyridine;2-methyl-1-benzothiophene;3-methylfuran;1-methylimidazole;4-methylisoquinoline;5-methyl-2-propan-2-yloxypyridine;5-methyl-1H-pyridin-2-one;N-(5-methyl-2-pyridinyl)acetamide;5-methylpyrimidin-2-amine;2-methylthiophene;3-methylthiophene;1-methyl-1,2,4-triazole?
The canonical SMILES for 1-benzyl-4-methylpyrazole;N-(2-chloro-5-methyl-3-pyridinyl)benzenesulfonamide;2-chloro-5-methylthiophene;2-(cyclopropylmethoxy)-5-methylpyridine;2,5-dimethylthiophene;2-ethoxy-5-methylpyridine;2-methoxy-3-methylpyridine;2-methoxy-5-methylpyridine;2-methyl-1-benzothiophene;3-methylfuran;1-methylimidazole;4-methylisoquinoline;5-methyl-2-propan-2-yloxypyridine;5-methyl-1H-pyridin-2-one;N-(5-methyl-2-pyridinyl)acetamide;5-methylpyrimidin-2-amine;2-methylthiophene;3-methylthiophene;1-methyl-1,2,4-triazole is CC(=O)Nc1ccc(C)cn1.CCOc1ccc(C)cn1.COc1ccc(C)cn1.COc1ncccc1C.Cc1cc2ccccc2s1.Cc1ccc(=O)[nH]c1.Cc1ccc(C)s1.Cc1ccc(Cl)s1.Cc1ccc(OC(C)C)nc1.Cc1ccc(OCC2CC2)nc1.Cc1cccs1.Cc1ccoc1.Cc1ccsc1.Cc1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1.Cc1cnc(N)nc1.Cc1cncc2ccccc12.Cc1cnn(Cc2ccccc2)c1.Cn1ccnc1.Cn1cncn1.
What is the InChIKey of 1-benzyl-4-methylpyrazole;N-(2-chloro-5-methyl-3-pyridinyl)benzenesulfonamide;2-chloro-5-methylthiophene;2-(cyclopropylmethoxy)-5-methylpyridine;2,5-dimethylthiophene;2-ethoxy-5-methylpyridine;2-methoxy-3-methylpyridine;2-methoxy-5-methylpyridine;2-methyl-1-benzothiophene;3-methylfuran;1-methylimidazole;4-methylisoquinoline;5-methyl-2-propan-2-yloxypyridine;5-methyl-1H-pyridin-2-one;N-(5-methyl-2-pyridinyl)acetamide;5-methylpyrimidin-2-amine;2-methylthiophene;3-methylthiophene;1-methyl-1,2,4-triazole?
The InChIKey is VVTIKOICSHOSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S.C11H12N2.C10H13NO.C10H9N.C9H13NO.C9H8S.C8H10N2O.C8H11NO.2C7H9NO.C6H7NO.C6H8S.C5H5ClS.C5H7N3.C5H6O.2C5H6S.C4H6N2.C3H5N3/c1-9-7-11(12(13)14-8-9)15-18(16,17)10-5-3-2-4-6-10;1-10-7-12-13(8-10)9-11-5-3-2-4-6-11;1-8-2-5-10(11-6-8)12-7-9-3-4-9;1-8-6-11-7-9-4-2-3-5-10(8)9;1-7(2)11-9-5-4-8(3)6-10-9;1-7-6-8-4-2-3-5-9(8)10-7;1-6-3-4-8(9-5-6)10-7(2)11;1-3-10-8-5-4-7(2)6-9-8;1-6-3-4-7(9-2)8-5-6;1-6-4-3-5-8-7(6)9-2;1-5-2-3-6(8)7-4-5;1-5-3-4-6(2)7-5;1-4-2-3-5(6)7-4;1-4-2-7-5(6)8-3-4;2*1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-6-3-2-5-4-6;1-6-3-4-2-5-6/h2-8,15H,1H3;2-8H,9H2,1H3;2,5-6,9H,3-4,7H2,1H3;2-7H,1H3;4-7H,1-3H3;2-6H,1H3;3-5H,1-2H3,(H,9,10,11);4-6H,3H2,1-2H3;2*3-5H,1-2H3;2-4H,1H3,(H,7,8);3-4H,1-2H3;2-3H,1H3;2-3H,1H3,(H2,6,7,8);4*2-4H,1H3;2-3H,1H3.
What are the key properties of 1-benzyl-4-methylpyrazole;N-(2-chloro-5-methyl-3-pyridinyl)benzenesulfonamide;2-chloro-5-methylthiophene;2-(cyclopropylmethoxy)-5-methylpyridine;2,5-dimethylthiophene;2-ethoxy-5-methylpyridine;2-methoxy-3-methylpyridine;2-methoxy-5-methylpyridine;2-methyl-1-benzothiophene;3-methylfuran;1-methylimidazole;4-methylisoquinoline;5-methyl-2-propan-2-yloxypyridine;5-methyl-1H-pyridin-2-one;N-(5-methyl-2-pyridinyl)acetamide;5-methylpyrimidin-2-amine;2-methylthiophene;3-methylthiophene;1-methyl-1,2,4-triazole?
1-benzyl-4-methylpyrazole;N-(2-chloro-5-methyl-3-pyridinyl)benzenesulfonamide;2-chloro-5-methylthiophene;2-(cyclopropylmethoxy)-5-methylpyridine;2,5-dimethylthiophene;2-ethoxy-5-methylpyridine;2-methoxy-3-methylpyridine;2-methoxy-5-methylpyridine;2-methyl-1-benzothiophene;3-methylfuran;1-methylimidazole;4-methylisoquinoline;5-methyl-2-propan-2-yloxypyridine;5-methyl-1H-pyridin-2-one;N-(5-methyl-2-pyridinyl)acetamide;5-methylpyrimidin-2-amine;2-methylthiophene;3-methylthiophene;1-methyl-1,2,4-triazole has a molecular weight of 2501.22 g/mol, XLogP of 33.19, 15 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-methylpyrazole;N-(2-chloro-5-methyl-3-pyridinyl)benzenesulfonamide;2-chloro-5-methylthiophene;2-(cyclopropylmethoxy)-5-methylpyridine;2,5-dimethylthiophene;2-ethoxy-5-methylpyridine;2-methoxy-3-methylpyridine;2-methoxy-5-methylpyridine;2-methyl-1-benzothiophene;3-methylfuran;1-methylimidazole;4-methylisoquinoline;5-methyl-2-propan-2-yloxypyridine;5-methyl-1H-pyridin-2-one;N-(5-methyl-2-pyridinyl)acetamide;5-methylpyrimidin-2-amine;2-methylthiophene;3-methylthiophene;1-methyl-1,2,4-triazole is sourced from PubChem (CID 161413306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).