1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-imidazo[4,5-b]pyridine;1H-indazole;1H-indole;indolizine;2H-isoindole;7H-purine;triazine;1,2,4-triazine

C78H65N21OS2 — CID 157439356

IUPAC1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-imidazo[4,5-b]pyridine;1H-indazole;1H-indole;indolizine;2H-isoindole;7H-purine;triazine;1,2,4-triazine
SMILESc1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c[nH]cc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccn2cccc2c1.c1cnc2nc[nH]c2c1.c1cnncn1.c1cnnnc1.c1ncc2[nH]cnc2n1
InChIInChI=1S/3C8H7N.C8H6O.C8H6S.2C7H6N2.C7H5NS.C6H5N3.C5H4N4.2C3H3N3/c1-2-6-9-7-3-5-8(9)4-1;1-2-4-8-6-9-5-7(8)3-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-5-6(7-3-1)9-4-8-5;1-4-5(8-2-6-1)9-3-7-4;1-2-5-6-3-4-1;1-2-4-6-5-3-1/h1-7H;2*1-6,9H;2*1-6H;2*1-5H,(H,8,9);1-5H;1-4H,(H,7,8,9);1-3H,(H,6,7,8,9);2*1-3H
InChIKeyBRMFJNFRILYYRN-UHFFFAOYSA-N
MW1376.66 g/mol
LogP18.09
Rot. Bonds

About 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-imidazo[4,5-b]pyridine;1H-indazole;1H-indole;indolizine;2H-isoindole;7H-purine;triazine;1,2,4-triazine

1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-imidazo[4,5-b]pyridine;1H-indazole;1H-indole;indolizine;2H-isoindole;7H-purine;triazine;1,2,4-triazine (PubChem CID 157439356) has the molecular formula C78H65N21OS2 and a molecular weight of 1376.66 g/mol. Its IUPAC name is 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-imidazo[4,5-b]pyridine;1H-indazole;1H-indole;indolizine;2H-isoindole;7H-purine;triazine;1,2,4-triazine.

Molecular Properties

Compound Name1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-imidazo[4,5-b]pyridine;1H-indazole;1H-indole;indolizine;2H-isoindole;7H-purine;triazine;1,2,4-triazine
PubChem CID157439356
Molecular FormulaC78H65N21OS2
Molecular Weight1376.66 g/mol
Exact Mass1375.51
IUPAC Name1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-imidazo[4,5-b]pyridine;1H-indazole;1H-indole;indolizine;2H-isoindole;7H-purine;triazine;1,2,4-triazine
SMILESc1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c[nH]cc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccn2cccc2c1.c1cnc2nc[nH]c2c1.c1cnncn1.c1cnnnc1.c1ncc2[nH]cnc2n1
InChIInChI=1S/3C8H7N.C8H6O.C8H6S.2C7H6N2.C7H5NS.C6H5N3.C5H4N4.2C3H3N3/c1-2-6-9-7-3-5-8(9)4-1;1-2-4-8-6-9-5-7(8)3-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-5-6(7-3-1)9-4-8-5;1-4-5(8-2-6-1)9-3-7-4;1-2-5-6-3-4-1;1-2-4-6-5-3-1/h1-7H;2*1-6,9H;2*1-6H;2*1-5H,(H,8,9);1-5H;1-4H,(H,7,8,9);1-3H,(H,6,7,8,9);2*1-3H
InChIKeyBRMFJNFRILYYRN-UHFFFAOYSA-N
XLogP18.09
TPSA292.75 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001376.66
LogP ≤ 518.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-imidazo[4,5-b]pyridine;1H-indazole;1H-indole;indolizine;2H-isoindole;7H-purine;triazine;1,2,4-triazine with MolForge

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Related Compounds

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-(furan-3-yl)-3H-imidazo[4,5-c]pyridine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-thiophen-3-yl-3H-imidazo[4,5-c]pyridine
CID 157634317
2,2-Difluoro-4-methyl-1,3-benzodioxole;5,6-dimethylimidazo[1,2-a]pyridine;1,6-dimethylpyrazolo[4,5-c]pyridine;7-methyl-1,3-dihydroimidazo[4,5-c]pyridin-2-one;3-methylfuran;3-methylimidazo[1,2-a]pyridine;1-methylindazole;5-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;8-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 157858393
1,3-benzothiazole;6-chloroimidazo[1,2-a]pyridine;5-(1,1-difluoroethyl)-1-methylpyrazole;5-(1,1-difluoroethyl)-1H-pyrazole;1,2-dimethylimidazole;1,4-dimethylimidazole;1,5-dimethylimidazole;1-(3,4-dimethylphenyl)pyrazole;3,5-dimethylpyridine;furo[2,3-c]pyridine;imidazo[1,2-a]pyridine;1H-indazole;2-methoxypyridine;3-methoxypyridine;2-methyl-1H-imidazole;bis(1-methylindazole);1-methylpyrrolo[2,3-c]pyridine;1-propylpyrazole;5H-pyrrolo[1,2-a]imidazole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;thieno[2,3-b]pyridine;thieno[2,3-c]pyridine;thieno[3,2-c]pyridine;2-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 158201797
bis(1H-benzimidazole);1-benzofuran;1,3-benzothiazole;bis(1,3-benzoxazole);3-chloro-5-methylpyridine;3-chloropyridine;5-(1,1-difluoroethyl)-1H-pyrazole;2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;2,3-difluoropyridine;2,6-dimethoxypyridine;N,N-dimethylpyrimidin-2-amine;N-ethynyl-2-pyridin-4-ylethanamine;3-fluoro-2-methylpyridine;3-fluoropyridine;4-fluoropyridine;furo[2,3-b]pyridine;imidazo[1,2-a]pyridine;imidazo[1,2-a]pyrimidine;2H-indene;bis(1H-indole);2-piperidin-1-ylpyridine;3-piperidin-1-ylpyridine;pyrazine;bis(pyridine);pyrimidine;2-pyrrolidin-1-yl-1,3-thiazole;1H-pyrrolo[3,2-b]pyridine;[1,2,4]triazolo[1,5-a]pyridine;4-(trifluoromethyl)pyridine
CID 159672532
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-(furan-3-yl)-3H-imidazo[4,5-c]pyridine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-(5-methyl-1H-imidazol-3-ium-3-yl)-3H-imidazo[4,5-c]pyridine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-thiophen-3-yl-3H-imidazo[4,5-c]pyridine
CID 159968877
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole;quinazoline;quinoline;quinoxaline;2,2,3,3-tetrafluoro-1,4-benzodioxine
CID 160229436
1-cyclopentyl-N-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine;5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;5-pyrimidin-5-yl-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine
CID 160496884
2-tert-butyl-5-propan-2-ylfuran;7,8-difluoro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;8-fluoro-2-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;7-fluoro-2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole;7-fluoro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-methyl-5-propan-2-yl-2-(trifluoromethyl)thiophene;(5-propan-2-yl-2-pyridinyl) trifluoromethanesulfonate;2-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene;5-propan-2-yl-2-(trifluoromethyl)-2,3-dihydro-1-benzofuran;1-propan-2-yl-3-(trifluoromethyl)pyrazole;5-propan-2-yl-2-(trifluoromethyl)-1,3-thiazole;2-propan-2-yl-5-(trifluoromethyl)thiophene
CID 161498121
bis(1H-benzimidazole);bis(2H-benzimidazole);tris(1-benzofuran);1,3-benzothiazole;1-benzothiophene;bis(1,3-benzoxazole);2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;N,N-dimethylpyrimidin-2-amine;2-ethyl-6-methoxypyridine;N-ethynyl-2-pyridin-4-ylethanamine;bis(furo[2,3-b]pyridine);imidazo[1,2-a]pyridine;imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);2-methylideneindole;2-methyl-1,5-naphthyridine;1,5-naphthyridine;2-piperidin-1-ylpyridine;3-piperidin-1-ylpyridine;pyrazine;bis(pyridine);pyrimidine;2-pyrrolidin-1-yl-1,3-thiazole;1H-pyrrolo[3,2-b]pyridine;quinoline;[1,2,4]triazolo[1,5-a]pyridine
CID 162093117
1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;furan;methane;naphthalene;1,2,4-oxadiazole;1-phenyltriazole;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;1,3,4-thiadiazole;2H-triazole;2,2,2-trifluoro-1-phenylethanone
CID 162272411
8aH-acridin-9-one;1-benzothiophene;1,3-bis(trifluoromethyl)benzene;dibenzofuran;dibenzothiophene;3,5-diphenyl-1H-pyrazole;2,4-diphenyl-1,3,5-triazine;isoquinoline;1,8-naphthyridine;1,2,4-oxadiazole;1,3-oxazole;1-phenyltriazole;1H-pyrazolo[4,5-b]pyridine;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,3,4-thiadiazole;1,3,5-triazine;1H-1,2,4-triazole;2,2,2-trifluoro-1-phenylethanone
CID 162300074
8aH-acridin-9-one;1-benzothiophene;2H-benzotriazole;1,3-bis(trifluoromethyl)benzene;dibenzofuran;dibenzothiophene;3,5-diphenyl-1H-pyrazole;2,4-diphenyl-1,3,5-triazine;isoquinoline;1,8-naphthyridine;1,2,4-oxadiazole;1,3-oxazole;1-phenyltetrazole;pyridazine;1H-pyrrolo[3,2-c]pyridine;3H-quinolin-4-one;2H-tetrazole;1,3,4-thiadiazole;1,3,5-triazine;1H-1,2,4-triazole;2,2,2-trifluoro-1-phenylethanone
CID 162300075

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-imidazo[4,5-b]pyridine;1H-indazole;1H-indole;indolizine;2H-isoindole;7H-purine;triazine;1,2,4-triazine?
The IUPAC name of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-imidazo[4,5-b]pyridine;1H-indazole;1H-indole;indolizine;2H-isoindole;7H-purine;triazine;1,2,4-triazine (CID 157439356) is 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-imidazo[4,5-b]pyridine;1H-indazole;1H-indole;indolizine;2H-isoindole;7H-purine;triazine;1,2,4-triazine.
What is the SMILES notation for 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-imidazo[4,5-b]pyridine;1H-indazole;1H-indole;indolizine;2H-isoindole;7H-purine;triazine;1,2,4-triazine?
The canonical SMILES for 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-imidazo[4,5-b]pyridine;1H-indazole;1H-indole;indolizine;2H-isoindole;7H-purine;triazine;1,2,4-triazine is c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c[nH]cc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccn2cccc2c1.c1cnc2nc[nH]c2c1.c1cnncn1.c1cnnnc1.c1ncc2[nH]cnc2n1.
What is the InChIKey of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-imidazo[4,5-b]pyridine;1H-indazole;1H-indole;indolizine;2H-isoindole;7H-purine;triazine;1,2,4-triazine?
The InChIKey is BRMFJNFRILYYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H7N.C8H6O.C8H6S.2C7H6N2.C7H5NS.C6H5N3.C5H4N4.2C3H3N3/c1-2-6-9-7-3-5-8(9)4-1;1-2-4-8-6-9-5-7(8)3-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-5-6(7-3-1)9-4-8-5;1-4-5(8-2-6-1)9-3-7-4;1-2-5-6-3-4-1;1-2-4-6-5-3-1/h1-7H;2*1-6,9H;2*1-6H;2*1-5H,(H,8,9);1-5H;1-4H,(H,7,8,9);1-3H,(H,6,7,8,9);2*1-3H.
What are the key properties of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-imidazo[4,5-b]pyridine;1H-indazole;1H-indole;indolizine;2H-isoindole;7H-purine;triazine;1,2,4-triazine?
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-imidazo[4,5-b]pyridine;1H-indazole;1H-indole;indolizine;2H-isoindole;7H-purine;triazine;1,2,4-triazine has a molecular weight of 1376.66 g/mol, XLogP of 18.09, 0 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-imidazo[4,5-b]pyridine;1H-indazole;1H-indole;indolizine;2H-isoindole;7H-purine;triazine;1,2,4-triazine is sourced from PubChem (CID 157439356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).