benzene;cyclopenta-1,3-diene;4,5-dihydropyridazine;1,2-dihydropyridine;furan;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;1H-pyridin-2-one;1,2-thiazole;1,3-thiazole;thiophene;2H-triazole

C55H62N14O4S3 — CID 158231924

IUPACbenzene;cyclopenta-1,3-diene;4,5-dihydropyridazine;1,2-dihydropyridine;furan;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;1H-pyridin-2-one;1,2-thiazole;1,3-thiazole;thiophene;2H-triazole
SMILESC1=CCC=C1.C1=CCNC=C1.C1=NN=CCC1.O=c1cccc[nH]1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1
InChIInChI=1S/C6H6.C5H5NO.C5H7N.C5H5N.C5H6.C4H6N2.C4H4O.C4H4S.C3H4N2.2C3H3NO.2C3H3NS.C2H3N3/c1-2-4-6-5-3-1;7-5-3-1-2-4-6-5;2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1/h1-6H;1-4H,(H,6,7);1-4,6H,5H2;1-5H;1-4H,5H2;3-4H,1-2H2;2*1-4H;1-3H,(H,4,5);4*1-3H;1-2H,(H,3,4,5)
InChIKeyGEMCKRHONJRBAN-UHFFFAOYSA-N
MW1079.40 g/mol
LogP13.02
Rot. Bonds

About benzene;cyclopenta-1,3-diene;4,5-dihydropyridazine;1,2-dihydropyridine;furan;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;1H-pyridin-2-one;1,2-thiazole;1,3-thiazole;thiophene;2H-triazole

benzene;cyclopenta-1,3-diene;4,5-dihydropyridazine;1,2-dihydropyridine;furan;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;1H-pyridin-2-one;1,2-thiazole;1,3-thiazole;thiophene;2H-triazole (PubChem CID 158231924) has the molecular formula C55H62N14O4S3 and a molecular weight of 1079.40 g/mol. Its IUPAC name is benzene;cyclopenta-1,3-diene;4,5-dihydropyridazine;1,2-dihydropyridine;furan;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;1H-pyridin-2-one;1,2-thiazole;1,3-thiazole;thiophene;2H-triazole.

Molecular Properties

Compound Namebenzene;cyclopenta-1,3-diene;4,5-dihydropyridazine;1,2-dihydropyridine;furan;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;1H-pyridin-2-one;1,2-thiazole;1,3-thiazole;thiophene;2H-triazole
PubChem CID158231924
Molecular FormulaC55H62N14O4S3
Molecular Weight1079.40 g/mol
Exact Mass1078.42
IUPAC Namebenzene;cyclopenta-1,3-diene;4,5-dihydropyridazine;1,2-dihydropyridine;furan;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;1H-pyridin-2-one;1,2-thiazole;1,3-thiazole;thiophene;2H-triazole
SMILESC1=CCC=C1.C1=CCNC=C1.C1=NN=CCC1.O=c1cccc[nH]1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1
InChIInChI=1S/C6H6.C5H5NO.C5H7N.C5H5N.C5H6.C4H6N2.C4H4O.C4H4S.C3H4N2.2C3H3NO.2C3H3NS.C2H3N3/c1-2-4-6-5-3-1;7-5-3-1-2-4-6-5;2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1/h1-6H;1-4H,(H,6,7);1-4,6H,5H2;1-5H;1-4H,5H2;3-4H,1-2H2;2*1-4H;1-3H,(H,4,5);4*1-3H;1-2H,(H,3,4,5)
InChIKeyGEMCKRHONJRBAN-UHFFFAOYSA-N
XLogP13.02
TPSA243.73 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.40
LogP ≤ 513.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze benzene;cyclopenta-1,3-diene;4,5-dihydropyridazine;1,2-dihydropyridine;furan;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;1H-pyridin-2-one;1,2-thiazole;1,3-thiazole;thiophene;2H-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;furan;1H-imidazole;methane;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
CID 157084765
2-methylfuran;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;5-methyl-1H-pyrazole;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene
CID 157102632
furan;1H-imidazole;tetradecakis(2-methylpropane);1,2,4-oxadiazole;1,2,5-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 157126387
benzene;cyclopenta-1,3-diene;furan;bis(1H-imidazole);1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;2H-pyran;pyrazine;1H-pyrazole;pyridazine;pyridine;1H-pyridin-2-one;bis(pyrimidine);1H-pyrrole;2H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
CID 157131955
2,5-diethyl-1,3,4-oxadiazole;2,5-diethyl-1,3,4-thiadiazole;ethane;furan;1H-imidazole;1-methylpyrazole;1,2-oxazole;1,3-oxazole;propane;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
CID 157148408
ethane;2-methylfuran;2-methyl-1H-imidazole;5-methyl-1H-imidazole;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;1-methylpyrazole;5-methyl-1H-pyrazole;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;bis(5-methyl-1H-1,2,4-triazole)
CID 157215772
benzene;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropane;furan;1H-imidazole;methylcyclopropane;morpholine;1,2-oxazole;1,3-oxazole;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;1,2,3,4-tetrahydropyridine;1,2-thiazole;1,3-thiazole;thiophene
CID 157243663
furan;2-methylidene-1H-pyridine;1,3,4-oxadiazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;bis(pyridine);bis(1H-pyrrole);1,3-thiazole;thiophene;bis(1H-1,2,4-triazole)
CID 157252556
2-methylfuran;1-methylnaphthalene;2-methylnaphthalene;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;5-methyl-1H-pyrazole;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;toluene
CID 157259763
ethane;furan;1H-imidazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine;1H-pyrrole;2H-tetrazole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine;1H-1,2,4-triazole;2H-triazole
CID 157269205
benzene;cyclohexa-2,4-dien-1-one;furan;1H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
CID 157277637
furan;1H-imidazole;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
CID 157308323

Frequently Asked Questions

What is the IUPAC name of benzene;cyclopenta-1,3-diene;4,5-dihydropyridazine;1,2-dihydropyridine;furan;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;1H-pyridin-2-one;1,2-thiazole;1,3-thiazole;thiophene;2H-triazole?
The IUPAC name of benzene;cyclopenta-1,3-diene;4,5-dihydropyridazine;1,2-dihydropyridine;furan;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;1H-pyridin-2-one;1,2-thiazole;1,3-thiazole;thiophene;2H-triazole (CID 158231924) is benzene;cyclopenta-1,3-diene;4,5-dihydropyridazine;1,2-dihydropyridine;furan;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;1H-pyridin-2-one;1,2-thiazole;1,3-thiazole;thiophene;2H-triazole.
What is the SMILES notation for benzene;cyclopenta-1,3-diene;4,5-dihydropyridazine;1,2-dihydropyridine;furan;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;1H-pyridin-2-one;1,2-thiazole;1,3-thiazole;thiophene;2H-triazole?
The canonical SMILES for benzene;cyclopenta-1,3-diene;4,5-dihydropyridazine;1,2-dihydropyridine;furan;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;1H-pyridin-2-one;1,2-thiazole;1,3-thiazole;thiophene;2H-triazole is C1=CCC=C1.C1=CCNC=C1.C1=NN=CCC1.O=c1cccc[nH]1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.
What is the InChIKey of benzene;cyclopenta-1,3-diene;4,5-dihydropyridazine;1,2-dihydropyridine;furan;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;1H-pyridin-2-one;1,2-thiazole;1,3-thiazole;thiophene;2H-triazole?
The InChIKey is GEMCKRHONJRBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H5NO.C5H7N.C5H5N.C5H6.C4H6N2.C4H4O.C4H4S.C3H4N2.2C3H3NO.2C3H3NS.C2H3N3/c1-2-4-6-5-3-1;7-5-3-1-2-4-6-5;2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1/h1-6H;1-4H,(H,6,7);1-4,6H,5H2;1-5H;1-4H,5H2;3-4H,1-2H2;2*1-4H;1-3H,(H,4,5);4*1-3H;1-2H,(H,3,4,5).
What are the key properties of benzene;cyclopenta-1,3-diene;4,5-dihydropyridazine;1,2-dihydropyridine;furan;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;1H-pyridin-2-one;1,2-thiazole;1,3-thiazole;thiophene;2H-triazole?
benzene;cyclopenta-1,3-diene;4,5-dihydropyridazine;1,2-dihydropyridine;furan;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;1H-pyridin-2-one;1,2-thiazole;1,3-thiazole;thiophene;2H-triazole has a molecular weight of 1079.40 g/mol, XLogP of 13.02, 0 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cyclopenta-1,3-diene;4,5-dihydropyridazine;1,2-dihydropyridine;furan;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;1H-pyridin-2-one;1,2-thiazole;1,3-thiazole;thiophene;2H-triazole is sourced from PubChem (CID 158231924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).