1H-benzimidazole;imidazo[1,2-a]pyridine;bis(1H-imidazole);hexadecakis(2-methylpropane);1,3-oxazole;1H-pyrrole;1,3-thiazole;1H-1,2,4-triazole

C96H194N14OS — CID 163562549

IUPAC1H-benzimidazole;imidazo[1,2-a]pyridine;bis(1H-imidazole);hexadecakis(2-methylpropane);1,3-oxazole;1H-pyrrole;1,3-thiazole;1H-1,2,4-triazole
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1c[nH]cn1.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]cnc2c1.c1ccn2ccnc2c1.c1cocn1.c1cscn1.c1nc[nH]n1
InChIInChI=1S/2C7H6N2.C4H5N.16C4H10.2C3H4N2.C3H3NO.C3H3NS.C2H3N3/c1-2-5-9-6-4-8-7(9)3-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-5-3-1;16*1-4(2)3;4*1-2-5-3-4-1;1-3-2-5-4-1/h1-6H;1-5H,(H,8,9);1-5H;16*4H,1-3H3;2*1-3H,(H,4,5);2*1-3H;1-2H,(H,3,4,5)
InChIKeyFSMASKQBSKEEIS-UHFFFAOYSA-N
MW1592.77 g/mol
LogP32.95
Rot. Bonds

About 1H-benzimidazole;imidazo[1,2-a]pyridine;bis(1H-imidazole);hexadecakis(2-methylpropane);1,3-oxazole;1H-pyrrole;1,3-thiazole;1H-1,2,4-triazole

1H-benzimidazole;imidazo[1,2-a]pyridine;bis(1H-imidazole);hexadecakis(2-methylpropane);1,3-oxazole;1H-pyrrole;1,3-thiazole;1H-1,2,4-triazole (PubChem CID 163562549) has the molecular formula C96H194N14OS and a molecular weight of 1592.77 g/mol. Its IUPAC name is 1H-benzimidazole;imidazo[1,2-a]pyridine;bis(1H-imidazole);hexadecakis(2-methylpropane);1,3-oxazole;1H-pyrrole;1,3-thiazole;1H-1,2,4-triazole.

Molecular Properties

Compound Name1H-benzimidazole;imidazo[1,2-a]pyridine;bis(1H-imidazole);hexadecakis(2-methylpropane);1,3-oxazole;1H-pyrrole;1,3-thiazole;1H-1,2,4-triazole
PubChem CID163562549
Molecular FormulaC96H194N14OS
Molecular Weight1592.77 g/mol
Exact Mass1591.53
IUPAC Name1H-benzimidazole;imidazo[1,2-a]pyridine;bis(1H-imidazole);hexadecakis(2-methylpropane);1,3-oxazole;1H-pyrrole;1,3-thiazole;1H-1,2,4-triazole
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1c[nH]cn1.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]cnc2c1.c1ccn2ccnc2c1.c1cocn1.c1cscn1.c1nc[nH]n1
InChIInChI=1S/2C7H6N2.C4H5N.16C4H10.2C3H4N2.C3H3NO.C3H3NS.C2H3N3/c1-2-5-9-6-4-8-7(9)3-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-5-3-1;16*1-4(2)3;4*1-2-5-3-4-1;1-3-2-5-4-1/h1-6H;1-5H,(H,8,9);1-5H;16*4H,1-3H3;2*1-3H,(H,4,5);2*1-3H;1-2H,(H,3,4,5)
InChIKeyFSMASKQBSKEEIS-UHFFFAOYSA-N
XLogP32.95
TPSA199.62 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001592.77
LogP ≤ 532.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 1H-benzimidazole;imidazo[1,2-a]pyridine;bis(1H-imidazole);hexadecakis(2-methylpropane);1,3-oxazole;1H-pyrrole;1,3-thiazole;1H-1,2,4-triazole with MolForge

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Related Compounds

1H-benzimidazole;furan;bis(1H-imidazole);bis(1,3-oxazole);1H-pyrazole;pyridine;bis(pyrimidine);1H-pyrrole;3H-pyrrole;thiophene
CID 158122007
1H-benzimidazole;furan;bis(1H-imidazole);bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridine;bis(pyrimidine);1H-pyrrole;3H-pyrrole;thiophene
CID 158137470
benzene;furan;1H-imidazole;tetradecakis(2-methylpropane);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene
CID 167560901
ethane;furan;1H-imidazole;1,2,4-oxadiazole;1,3-oxazole;1H-pyrrole;1,2,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
CID 160721528
benzene;1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;bis(1H-imidazole);1H-indazole;1H-indole;isoquinoline;(2-methylpropane);naphthalene;1,3,4-oxadiazole;bis(1,3-oxazole);pyrazine;tris(pyridine);pyrimidine;bis(1H-pyrrole);quinoline;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thiophene;bis(1H-1,2,4-triazole)
CID 167675884
1H-benzimidazole;ethane;imidazo[1,2-a]pyridine;1-methyl-3H-indol-2-one
CID 142473212
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;9H-carbazole;dibenzofuran;dibenzothiophene;ethane;furan;1H-imidazole;1H-indole;1,6-naphthyridine;1,3-oxazole;1H-phenanthro[9,10-d]imidazole;propane;pyridine;pyrido[1,2-a]benzimidazole;pyrimidine;1H-pyrrole;quinazoline;quinoline;quinoxaline;1,3-thiazole;thiophene;1,3,5-triazine;1H-1,2,4-triazole
CID 159101824
1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;bis(pyridine);pyrimidine;1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole
CID 159170221
1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;tris(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;2H-triazole
CID 161092012
1,3-oxazole;1H-pyrazole;1H-pyrrole;1H-1,2,4-triazole
CID 172815836
1H-imidazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 158351390
1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,3,4-oxadiazole;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 158189340

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;imidazo[1,2-a]pyridine;bis(1H-imidazole);hexadecakis(2-methylpropane);1,3-oxazole;1H-pyrrole;1,3-thiazole;1H-1,2,4-triazole?
The IUPAC name of 1H-benzimidazole;imidazo[1,2-a]pyridine;bis(1H-imidazole);hexadecakis(2-methylpropane);1,3-oxazole;1H-pyrrole;1,3-thiazole;1H-1,2,4-triazole (CID 163562549) is 1H-benzimidazole;imidazo[1,2-a]pyridine;bis(1H-imidazole);hexadecakis(2-methylpropane);1,3-oxazole;1H-pyrrole;1,3-thiazole;1H-1,2,4-triazole.
What is the SMILES notation for 1H-benzimidazole;imidazo[1,2-a]pyridine;bis(1H-imidazole);hexadecakis(2-methylpropane);1,3-oxazole;1H-pyrrole;1,3-thiazole;1H-1,2,4-triazole?
The canonical SMILES for 1H-benzimidazole;imidazo[1,2-a]pyridine;bis(1H-imidazole);hexadecakis(2-methylpropane);1,3-oxazole;1H-pyrrole;1,3-thiazole;1H-1,2,4-triazole is CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1c[nH]cn1.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]cnc2c1.c1ccn2ccnc2c1.c1cocn1.c1cscn1.c1nc[nH]n1.
What is the InChIKey of 1H-benzimidazole;imidazo[1,2-a]pyridine;bis(1H-imidazole);hexadecakis(2-methylpropane);1,3-oxazole;1H-pyrrole;1,3-thiazole;1H-1,2,4-triazole?
The InChIKey is FSMASKQBSKEEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6N2.C4H5N.16C4H10.2C3H4N2.C3H3NO.C3H3NS.C2H3N3/c1-2-5-9-6-4-8-7(9)3-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-5-3-1;16*1-4(2)3;4*1-2-5-3-4-1;1-3-2-5-4-1/h1-6H;1-5H,(H,8,9);1-5H;16*4H,1-3H3;2*1-3H,(H,4,5);2*1-3H;1-2H,(H,3,4,5).
What are the key properties of 1H-benzimidazole;imidazo[1,2-a]pyridine;bis(1H-imidazole);hexadecakis(2-methylpropane);1,3-oxazole;1H-pyrrole;1,3-thiazole;1H-1,2,4-triazole?
1H-benzimidazole;imidazo[1,2-a]pyridine;bis(1H-imidazole);hexadecakis(2-methylpropane);1,3-oxazole;1H-pyrrole;1,3-thiazole;1H-1,2,4-triazole has a molecular weight of 1592.77 g/mol, XLogP of 32.95, 0 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;imidazo[1,2-a]pyridine;bis(1H-imidazole);hexadecakis(2-methylpropane);1,3-oxazole;1H-pyrrole;1,3-thiazole;1H-1,2,4-triazole is sourced from PubChem (CID 163562549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).