1-benzofuran;chloromethane;dibenzofuran;3,5-dimethyl-1,2-oxazole;ethane;furan;1H-imidazole;bis(1H-indole);1-methylpyrrole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;quinoline;2H-tetrazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole

C133H214ClN25O6S2 — CID 158749113

IUPAC1-benzofuran;chloromethane;dibenzofuran;3,5-dimethyl-1,2-oxazole;ethane;furan;1H-imidazole;bis(1H-indole);1-methylpyrrole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;quinoline;2H-tetrazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCl.Cc1cc(C)on1.Cn1cccc1.c1c[nH]cn1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)oc1ccccc12.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cnoc1.c1cocn1.c1cscn1.c1nc[nH]n1.c1nn[nH]n1
InChIInChI=1S/C12H8O.C9H7N.2C8H7N.C8H6O.C5H7NO.C5H7N.C5H5N.C4H4N2.C4H4O.C4H4S.2C3H4N2.2C3H3NO.C3H3NS.2C2H3N3.20C2H6.CH3Cl.CH2N4/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-8-7(3-1)5-6-9-8;1-4-3-5(2)7-6-4;1-6-4-2-3-5-6;1-2-4-6-5-3-1;1-2-6-4-3-5-1;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;1-2-5-3-4-1;1-3-2-5-4-1;1-2-4-5-3-1;21*1-2;1-2-4-5-3-1/h1-8H;1-7H;2*1-6,9H;1-6H;3H,1-2H3;2-5H,1H3;1-5H;1-4H;2*1-4H;2*1-3H,(H,4,5);3*1-3H;2*1-2H,(H,3,4,5);20*1-2H3;1H3;1H,(H,2,3,4,5)
InChIKeyINGBGWCZHAOKOT-UHFFFAOYSA-N
MW2358.93 g/mol
LogP42.99
Rot. Bonds

About 1-benzofuran;chloromethane;dibenzofuran;3,5-dimethyl-1,2-oxazole;ethane;furan;1H-imidazole;bis(1H-indole);1-methylpyrrole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;quinoline;2H-tetrazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole

1-benzofuran;chloromethane;dibenzofuran;3,5-dimethyl-1,2-oxazole;ethane;furan;1H-imidazole;bis(1H-indole);1-methylpyrrole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;quinoline;2H-tetrazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole (PubChem CID 158749113) has the molecular formula C133H214ClN25O6S2 and a molecular weight of 2358.93 g/mol. Its IUPAC name is 1-benzofuran;chloromethane;dibenzofuran;3,5-dimethyl-1,2-oxazole;ethane;furan;1H-imidazole;bis(1H-indole);1-methylpyrrole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;quinoline;2H-tetrazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole.

Molecular Properties

Compound Name1-benzofuran;chloromethane;dibenzofuran;3,5-dimethyl-1,2-oxazole;ethane;furan;1H-imidazole;bis(1H-indole);1-methylpyrrole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;quinoline;2H-tetrazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
PubChem CID158749113
Molecular FormulaC133H214ClN25O6S2
Molecular Weight2358.93 g/mol
Exact Mass2356.63
IUPAC Name1-benzofuran;chloromethane;dibenzofuran;3,5-dimethyl-1,2-oxazole;ethane;furan;1H-imidazole;bis(1H-indole);1-methylpyrrole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;quinoline;2H-tetrazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCl.Cc1cc(C)on1.Cn1cccc1.c1c[nH]cn1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)oc1ccccc12.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cnoc1.c1cocn1.c1cscn1.c1nc[nH]n1.c1nn[nH]n1
InChIInChI=1S/C12H8O.C9H7N.2C8H7N.C8H6O.C5H7NO.C5H7N.C5H5N.C4H4N2.C4H4O.C4H4S.2C3H4N2.2C3H3NO.C3H3NS.2C2H3N3.20C2H6.CH3Cl.CH2N4/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-8-7(3-1)5-6-9-8;1-4-3-5(2)7-6-4;1-6-4-2-3-5-6;1-2-4-6-5-3-1;1-2-6-4-3-5-1;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;1-2-5-3-4-1;1-3-2-5-4-1;1-2-4-5-3-1;21*1-2;1-2-4-5-3-1/h1-8H;1-7H;2*1-6,9H;1-6H;3H,1-2H3;2-5H,1H3;1-5H;1-4H;2*1-4H;2*1-3H,(H,4,5);3*1-3H;2*1-2H,(H,3,4,5);20*1-2H3;1H3;1H,(H,2,3,4,5)
InChIKeyINGBGWCZHAOKOT-UHFFFAOYSA-N
XLogP42.99
TPSA413.43 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002358.93
LogP ≤ 542.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 1-benzofuran;chloromethane;dibenzofuran;3,5-dimethyl-1,2-oxazole;ethane;furan;1H-imidazole;bis(1H-indole);1-methylpyrrole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;quinoline;2H-tetrazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;chloromethane;dibenzofuran;3,5-dimethyl-1,2-oxazole;ethane;furan;1H-imidazole;bis(1H-indole);1-methylpyrrole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;quinoline;2H-tetrazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole?
The IUPAC name of 1-benzofuran;chloromethane;dibenzofuran;3,5-dimethyl-1,2-oxazole;ethane;furan;1H-imidazole;bis(1H-indole);1-methylpyrrole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;quinoline;2H-tetrazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole (CID 158749113) is 1-benzofuran;chloromethane;dibenzofuran;3,5-dimethyl-1,2-oxazole;ethane;furan;1H-imidazole;bis(1H-indole);1-methylpyrrole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;quinoline;2H-tetrazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole.
What is the SMILES notation for 1-benzofuran;chloromethane;dibenzofuran;3,5-dimethyl-1,2-oxazole;ethane;furan;1H-imidazole;bis(1H-indole);1-methylpyrrole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;quinoline;2H-tetrazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole?
The canonical SMILES for 1-benzofuran;chloromethane;dibenzofuran;3,5-dimethyl-1,2-oxazole;ethane;furan;1H-imidazole;bis(1H-indole);1-methylpyrrole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;quinoline;2H-tetrazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCl.Cc1cc(C)on1.Cn1cccc1.c1c[nH]cn1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)oc1ccccc12.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cnoc1.c1cocn1.c1cscn1.c1nc[nH]n1.c1nn[nH]n1.
What is the InChIKey of 1-benzofuran;chloromethane;dibenzofuran;3,5-dimethyl-1,2-oxazole;ethane;furan;1H-imidazole;bis(1H-indole);1-methylpyrrole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;quinoline;2H-tetrazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole?
The InChIKey is INGBGWCZHAOKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O.C9H7N.2C8H7N.C8H6O.C5H7NO.C5H7N.C5H5N.C4H4N2.C4H4O.C4H4S.2C3H4N2.2C3H3NO.C3H3NS.2C2H3N3.20C2H6.CH3Cl.CH2N4/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-8-7(3-1)5-6-9-8;1-4-3-5(2)7-6-4;1-6-4-2-3-5-6;1-2-4-6-5-3-1;1-2-6-4-3-5-1;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;1-2-5-3-4-1;1-3-2-5-4-1;1-2-4-5-3-1;21*1-2;1-2-4-5-3-1/h1-8H;1-7H;2*1-6,9H;1-6H;3H,1-2H3;2-5H,1H3;1-5H;1-4H;2*1-4H;2*1-3H,(H,4,5);3*1-3H;2*1-2H,(H,3,4,5);20*1-2H3;1H3;1H,(H,2,3,4,5).
What are the key properties of 1-benzofuran;chloromethane;dibenzofuran;3,5-dimethyl-1,2-oxazole;ethane;furan;1H-imidazole;bis(1H-indole);1-methylpyrrole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;quinoline;2H-tetrazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole?
1-benzofuran;chloromethane;dibenzofuran;3,5-dimethyl-1,2-oxazole;ethane;furan;1H-imidazole;bis(1H-indole);1-methylpyrrole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;quinoline;2H-tetrazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole has a molecular weight of 2358.93 g/mol, XLogP of 42.99, 0 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;chloromethane;dibenzofuran;3,5-dimethyl-1,2-oxazole;ethane;furan;1H-imidazole;bis(1H-indole);1-methylpyrrole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;quinoline;2H-tetrazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole is sourced from PubChem (CID 158749113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).