1H-benzimidazole;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium

C55H52N17O2S2+ — CID 157399239

IUPAC1H-benzimidazole;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium
SMILESc1c[nH]cn1.c1cc[n+]2cn[nH]c2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2occc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccoc1.c1cn[nH]c1.c1cscn1.c1nc[nH]n1
InChIInChI=1S/C8H6O.2C7H6N2.C7H5NS.C6H5N3.C5H5N.C4H4O.2C3H4N2.C3H3NS.C2H3N3/c1-2-4-8-7(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;1-2-4-9-5-7-8-6(9)3-1;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-3-2-5-4-1/h1-6H;2*1-5H,(H,8,9);2*1-5H;1-5H;1-4H;2*1-3H,(H,4,5);1-3H;1-2H,(H,3,4,5)/p+1
InChIKeyAUYGNPVYCIBKAS-UHFFFAOYSA-O
MW1047.27 g/mol
LogP12.13
Rot. Bonds

About 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium

1H-benzimidazole;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium (PubChem CID 157399239) has the molecular formula C55H52N17O2S2+ and a molecular weight of 1047.27 g/mol. Its IUPAC name is 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium.

Molecular Properties

Compound Name1H-benzimidazole;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium
PubChem CID157399239
Molecular FormulaC55H52N17O2S2+
Molecular Weight1047.27 g/mol
Exact Mass1046.39
IUPAC Name1H-benzimidazole;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium
SMILESc1c[nH]cn1.c1cc[n+]2cn[nH]c2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2occc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccoc1.c1cn[nH]c1.c1cscn1.c1nc[nH]n1
InChIInChI=1S/C8H6O.2C7H6N2.C7H5NS.C6H5N3.C5H5N.C4H4O.2C3H4N2.C3H3NS.C2H3N3/c1-2-4-8-7(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;1-2-4-9-5-7-8-6(9)3-1;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-3-2-5-4-1/h1-6H;2*1-5H,(H,8,9);2*1-5H;1-5H;1-4H;2*1-3H,(H,4,5);1-3H;1-2H,(H,3,4,5)/p+1
InChIKeyAUYGNPVYCIBKAS-UHFFFAOYSA-O
XLogP12.13
TPSA254.02 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001047.27
LogP ≤ 512.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium with MolForge

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Related Compounds

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-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
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
1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole
CID 67067518
1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline
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N-(3-imidazol-1-yl-1H-indazol-5-yl)-2-(4-phenylmethoxyphenyl)acetamide;2-(4-phenylmethoxyphenyl)-N-[3-(1,3-thiazol-2-ylmethylamino)-1H-indazol-5-yl]acetamide
CID 69188499
2-[8-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)-2-(furan-2-yl)-6-indazol-1-yl-7H-purin-2-yl]-1,3-benzothiazole
CID 140979667
2-[3-(1-benzofuran-2-yl)-2-(2-benzofuran-1-yl)-5-(1H-pyrazol-3-yl)-4-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzothiazole
CID 141002671
2-[2-(1-benzofuran-2-yl)-6-(1H-imidazol-2-yl)-3-(1H-pyrazol-3-yl)-5-pyridin-2-yl-4-pyrimidin-2-yl-1-benzothiophen-7-yl]-1,3-thiazole
CID 141050980
2-[1-(furan-2-yl)-6-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-5-pyrrolidin-1-yl-3-(1H-pyrrol-2-yl)-2-thiophen-2-ylcyclohexa-2,4-dien-1-yl]-1H-indole
CID 141072642
2-[1-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-1-(1H-benzotriazol-4-yl)-5-isoquinolin-1-yl-4-quinolin-2-ylthiophen-3-yl]-1,3-benzothiazole
CID 141089332
2-[3-(1-benzothiophen-2-yl)-4-cinnolin-3-yl-5-(furan-2-yl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-imidazol-2-yl]-1,3-benzothiazole
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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium?
The IUPAC name of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium (CID 157399239) is 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium.
What is the SMILES notation for 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium?
The canonical SMILES for 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium is c1c[nH]cn1.c1cc[n+]2cn[nH]c2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2occc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccoc1.c1cn[nH]c1.c1cscn1.c1nc[nH]n1.
What is the InChIKey of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium?
The InChIKey is AUYGNPVYCIBKAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H6O.2C7H6N2.C7H5NS.C6H5N3.C5H5N.C4H4O.2C3H4N2.C3H3NS.C2H3N3/c1-2-4-8-7(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;1-2-4-9-5-7-8-6(9)3-1;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-3-2-5-4-1/h1-6H;2*1-5H,(H,8,9);2*1-5H;1-5H;1-4H;2*1-3H,(H,4,5);1-3H;1-2H,(H,3,4,5)/p+1.
What are the key properties of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium?
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium has a molecular weight of 1047.27 g/mol, XLogP of 12.13, 0 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium is sourced from PubChem (CID 157399239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).