3a,7a-dihydro-1,3-benzothiazole;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;oxepine;2-propan-2-yl-1,3,5-triazine;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1,2,4-triazine

C145H234N34O6S6 — CID 162255909

About 3a,7a-dihydro-1,3-benzothiazole;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;oxepine;2-propan-2-yl-1,3,5-triazine;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1,2,4-triazine

3a,7a-dihydro-1,3-benzothiazole;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;oxepine;2-propan-2-yl-1,3,5-triazine;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1,2,4-triazine (PubChem CID 162255909) has the molecular formula C145H234N34O6S6 and a molecular weight of 2742.10 g/mol. Its IUPAC name is 3a,7a-dihydro-1,3-benzothiazole;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;oxepine;2-propan-2-yl-1,3,5-triazine;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1,2,4-triazine.

Molecular Properties

• Compound Name: 3a,7a-dihydro-1,3-benzothiazole;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;oxepine;2-propan-2-yl-1,3,5-triazine;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1,2,4-triazine
• PubChem CID: 162255909
• Molecular Formula: C145H234N34O6S6
• Molecular Weight: 2742.10 g/mol
• Exact Mass: 2739.74
• IUPAC Name: 3a,7a-dihydro-1,3-benzothiazole;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;oxepine;2-propan-2-yl-1,3,5-triazine;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1,2,4-triazine
• SMILES: C1=CC2N=CSC2C=C1.C1=CC=COC=C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1ncncn1.Cn1cnnc1.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnsc1.c1cocn1.c1cscn1.c1ncon1.c1nn[nH]n1.c1nnco1.c1nncs1
• InChI: InChI=1S/C8H6N2.C8H7N.C8H6O.C8H6S.C7H7NS.C6H9N3.C6H6O.C5H5N.2C4H4N2.C4H5N.C4H4O.C4H4S.C3H5N3.C3H3N3.C3H4N2.C3H3NO.2C3H3NS.2C2H2N2O.C2H2N2S.22C2H6.CH2N4/c1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-5(2)6-8-3-7-4-9-6;1-2-4-6-7-5-3-1;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;3*1-2-4-5-3-1;1-6-2-4-5-3-6;1-2-5-6-3-4-1;3*1-2-5-3-4-1;1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1;1-3-4-2-5-1;22*1-2;1-2-4-5-3-1/h1-6H;1-6,9H;2*1-6H;1-7H;3-5H,1-2H3;1-6H;1-5H;2*1-4H;1-5H;2*1-4H;2-3H,1H3;1-3H;1-3H,(H,4,5);3*1-3H;3*1-2H;22*1-2H3;1H,(H,2,3,4,5)
• InChIKey: ZYOZMRDIJUZVGB-UHFFFAOYSA-N
• XLogP: 44.94
• TPSA: 516.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 42
• Rotatable Bonds: 1
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2742.10
LogP ≤ 5	44.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of 3a,7a-dihydro-1,3-benzothiazole;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;oxepine;2-propan-2-yl-1,3,5-triazine;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1,2,4-triazine?

The IUPAC name of 3a,7a-dihydro-1,3-benzothiazole;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;oxepine;2-propan-2-yl-1,3,5-triazine;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1,2,4-triazine (CID 162255909) is 3a,7a-dihydro-1,3-benzothiazole;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;oxepine;2-propan-2-yl-1,3,5-triazine;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1,2,4-triazine.

What is the SMILES notation for 3a,7a-dihydro-1,3-benzothiazole;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;oxepine;2-propan-2-yl-1,3,5-triazine;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1,2,4-triazine?

The canonical SMILES for 3a,7a-dihydro-1,3-benzothiazole;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;oxepine;2-propan-2-yl-1,3,5-triazine;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1,2,4-triazine is C1=CC2N=CSC2C=C1.C1=CC=COC=C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1ncncn1.Cn1cnnc1.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnsc1.c1cocn1.c1cscn1.c1ncon1.c1nn[nH]n1.c1nnco1.c1nncs1.

What is the InChIKey of 3a,7a-dihydro-1,3-benzothiazole;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;oxepine;2-propan-2-yl-1,3,5-triazine;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1,2,4-triazine?

The InChIKey is ZYOZMRDIJUZVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2.C8H7N.C8H6O.C8H6S.C7H7NS.C6H9N3.C6H6O.C5H5N.2C4H4N2.C4H5N.C4H4O.C4H4S.C3H5N3.C3H3N3.C3H4N2.C3H3NO.2C3H3NS.2C2H2N2O.C2H2N2S.22C2H6.CH2N4/c1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-5(2)6-8-3-7-4-9-6;1-2-4-6-7-5-3-1;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;3*1-2-4-5-3-1;1-6-2-4-5-3-6;1-2-5-6-3-4-1;3*1-2-5-3-4-1;1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1;1-3-4-2-5-1;22*1-2;1-2-4-5-3-1/h1-6H;1-6,9H;2*1-6H;1-7H;3-5H,1-2H3;1-6H;1-5H;2*1-4H;1-5H;2*1-4H;2-3H,1H3;1-3H;1-3H,(H,4,5);3*1-3H;3*1-2H;22*1-2H3;1H,(H,2,3,4,5).

What are the key properties of 3a,7a-dihydro-1,3-benzothiazole;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;oxepine;2-propan-2-yl-1,3,5-triazine;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1,2,4-triazine?

3a,7a-dihydro-1,3-benzothiazole;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;oxepine;2-propan-2-yl-1,3,5-triazine;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1,2,4-triazine has a molecular weight of 2742.10 g/mol, XLogP of 44.94, 1 rotatable bonds, 4 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 3a,7a-dihydro-1,3-benzothiazole;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;oxepine;2-propan-2-yl-1,3,5-triazine;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1,2,4-triazine is sourced from PubChem (CID 162255909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).