1H-benzimidazole;1-benzothiophene;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine

C104H133N31O2S6 — CID 157297598

IUPAC1H-benzimidazole;1-benzothiophene;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine
SMILESC.C.C.C.C.C.C.C.C.C.C.c1c[nH]cn1.c1cc2sccc2s1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2nccnc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccnnc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cncnc1.c1cnncn1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1ncncn1
InChIInChI=1S/C8H6N2.C8H7N.C8H6S.C7H6N2.C6H4S2.C5H5N.4C4H4N2.C4H5N.C4H4S.2C3H3N3.3C3H4N2.2C3H3NO.2C3H3NS.11CH4/c1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-3-7-6-2-4-8-5(1)6;1-2-4-6-5-3-1;1-2-6-4-3-5-1;2*1-2-5-4-6-3-1;1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;;;;;;;;;;;/h1-6H;1-6,9H;1-6H;1-5H,(H,8,9);1-4H;1-5H;4*1-4H;1-5H;1-4H;2*1-3H;3*1-3H,(H,4,5);4*1-3H;11*1H4
InChIKeyBBNCMEYPJRLMFI-UHFFFAOYSA-N
MW2041.82 g/mol
LogP28.58
Rot. Bonds

About 1H-benzimidazole;1-benzothiophene;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine

1H-benzimidazole;1-benzothiophene;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine (PubChem CID 157297598) has the molecular formula C104H133N31O2S6 and a molecular weight of 2041.82 g/mol. Its IUPAC name is 1H-benzimidazole;1-benzothiophene;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine.

Molecular Properties

Compound Name1H-benzimidazole;1-benzothiophene;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine
PubChem CID157297598
Molecular FormulaC104H133N31O2S6
Molecular Weight2041.82 g/mol
Exact Mass2039.96
IUPAC Name1H-benzimidazole;1-benzothiophene;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine
SMILESC.C.C.C.C.C.C.C.C.C.C.c1c[nH]cn1.c1cc2sccc2s1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2nccnc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccnnc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cncnc1.c1cnncn1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1ncncn1
InChIInChI=1S/C8H6N2.C8H7N.C8H6S.C7H6N2.C6H4S2.C5H5N.4C4H4N2.C4H5N.C4H4S.2C3H3N3.3C3H4N2.2C3H3NO.2C3H3NS.11CH4/c1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-3-7-6-2-4-8-5(1)6;1-2-4-6-5-3-1;1-2-6-4-3-5-1;2*1-2-5-4-6-3-1;1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;;;;;;;;;;;/h1-6H;1-6,9H;1-6H;1-5H,(H,8,9);1-4H;1-5H;4*1-4H;1-5H;1-4H;2*1-3H;3*1-3H,(H,4,5);4*1-3H;11*1H4
InChIKeyBBNCMEYPJRLMFI-UHFFFAOYSA-N
XLogP28.58
TPSA443.27 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002041.82
LogP ≤ 528.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Analyze 1H-benzimidazole;1-benzothiophene;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine with MolForge

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Related Compounds

benzo[b][1,6]naphthyridine;1,3-benzothiazole;1-benzothiophene;1,2-dimethylimidazole;1,4-dimethylimidazole;furan;furo[2,3-c]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;1H-indazole;1H-indole;2-methyl-1H-imidazole;bis(1-methylindazole);2-methylpyrimidine;1-methylpyrrolo[2,3-c]pyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;5H-pyrrolo[1,2-a]imidazole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1,2-thiazole;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-b]thiophene;thieno[2,3-c]pyridine;thieno[3,2-c]pyridine;thiophene;1,3,5-triazine
CID 157071189
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;ethane;furan;1H-imidazo[4,5-b]pyridine;1H-imidazole;1H-indazole;1H-indole;isoquinoline;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;pyrimidine;1H-pyrrole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-c]pyridine;quinazoline;quinoline;quinoxaline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;bis(1H-1,2,4-triazole)
CID 157087052
benzene;1-benzofuran;1-benzothiophene;cyclopenta-1,3-diene;1,2-dihydrocinnoline;furan;imidazo[1,2-a]pyridine;1H-imidazole;1H-indene;indolizine;isoquinoline;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;pyrimidine;1H-pyrrole;3H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene
CID 157091306
ethane;isoquinoline;bis(2-methylpropane);bis(5-methyl-2-propan-2-yl-1H-imidazole);4-methyl-2-propan-2-yl-1,3-oxazole;4-methyl-3-propan-2-yl-1,2-oxazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1H-pyrazole;4-methyl-2-propan-2-yl-1,3-thiazole;4-methyl-3-propan-2-yl-1,2-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,2-diaza-3-azanidacyclopenta-1,4-diene;4-propan-2-yl-1,3-diaza-2-azanidacyclopenta-3,5-diene;4-propan-2-yl-2,3-diaza-1-azanidacyclopenta-2,4-diene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-yl-1,2,3-triaza-4-azanidacyclopenta-2,5-diene;5-propan-2-yl-1,2,4-triaza-3-azanidacyclopenta-1,4-diene;quinoline;pentakis(rubidium(1+))
CID 157097324
1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole
CID 157108042
1H-benzimidazole;1-benzothiophene;furan;bis(1H-imidazole);1H-indole;isoquinoline;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;tris(pyrimidine);1H-pyrrole;quinazoline;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene
CID 157108289
1H-benzimidazole;1,2,3-benzothiadiazole;1-benzothiophene;furan;1H-imidazole;1H-indole;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;3H-pyrazole;pyrazolo[1,5-a]pyridine;bis(pyridine);pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine
CID 157120792
tert-butylbenzene;5-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-3H-pyrrole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole
CID 157121562
1H-benzimidazole;1,2,3-benzothiadiazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;3H-pyrazole;pyrazolo[1,5-a]pyridine;bis(pyridine);bis(pyrimidine);1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene
CID 157138431
1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;3H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine
CID 157165748
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indole;naphthalene;1,5-naphthyridine;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;2H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;3H-1,2,4-triazole
CID 157170747
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;1H-imidazole;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;phthalazine;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;quinazoline;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine;2H-triazole
CID 157183138

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1-benzothiophene;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine?
The IUPAC name of 1H-benzimidazole;1-benzothiophene;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine (CID 157297598) is 1H-benzimidazole;1-benzothiophene;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine.
What is the SMILES notation for 1H-benzimidazole;1-benzothiophene;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine?
The canonical SMILES for 1H-benzimidazole;1-benzothiophene;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine is C.C.C.C.C.C.C.C.C.C.C.c1c[nH]cn1.c1cc2sccc2s1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2nccnc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccnnc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cncnc1.c1cnncn1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1ncncn1.
What is the InChIKey of 1H-benzimidazole;1-benzothiophene;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine?
The InChIKey is BBNCMEYPJRLMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2.C8H7N.C8H6S.C7H6N2.C6H4S2.C5H5N.4C4H4N2.C4H5N.C4H4S.2C3H3N3.3C3H4N2.2C3H3NO.2C3H3NS.11CH4/c1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-3-7-6-2-4-8-5(1)6;1-2-4-6-5-3-1;1-2-6-4-3-5-1;2*1-2-5-4-6-3-1;1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;;;;;;;;;;;/h1-6H;1-6,9H;1-6H;1-5H,(H,8,9);1-4H;1-5H;4*1-4H;1-5H;1-4H;2*1-3H;3*1-3H,(H,4,5);4*1-3H;11*1H4.
What are the key properties of 1H-benzimidazole;1-benzothiophene;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine?
1H-benzimidazole;1-benzothiophene;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine has a molecular weight of 2041.82 g/mol, XLogP of 28.58, 0 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1-benzothiophene;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine is sourced from PubChem (CID 157297598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).