1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;ethane;1H-indole;methane;oxadiazole;4,5,6,7-tetrahydro-1-benzothiophene;thiadiazole;1H-1,2,4-triazole;2H-triazole

C93H135N15O4S5 — CID 159526361

IUPAC1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;ethane;1H-indole;methane;oxadiazole;4,5,6,7-tetrahydro-1-benzothiophene;thiadiazole;1H-1,2,4-triazole;2H-triazole
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(s1)CCCC2.c1ccc2[nH]ccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccc2sncc2c1.c1cn[nH]n1.c1conn1.c1csnn1.c1nc[nH]n1
InChIInChI=1S/C8H7N.C8H6O.C8H10S.C8H6S.2C7H5NO.2C7H5NS.2C2H3N3.C2H2N2O.C2H2N2S.12C2H6.CH4/c4*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-3-2-5-4-1;1-2-4-5-3-1;2*1-2-5-4-3-1;12*1-2;/h1-6,9H;1-6H;5-6H,1-4H2;1-6H;4*1-5H;2*1-2H,(H,3,4,5);2*1-2H;12*1-2H3;1H4
InChIKeyMCKVDCMZXRBGNH-UHFFFAOYSA-N
MW1687.54 g/mol
LogP31.54
Rot. Bonds

About 1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;ethane;1H-indole;methane;oxadiazole;4,5,6,7-tetrahydro-1-benzothiophene;thiadiazole;1H-1,2,4-triazole;2H-triazole

1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;ethane;1H-indole;methane;oxadiazole;4,5,6,7-tetrahydro-1-benzothiophene;thiadiazole;1H-1,2,4-triazole;2H-triazole (PubChem CID 159526361) has the molecular formula C93H135N15O4S5 and a molecular weight of 1687.54 g/mol. Its IUPAC name is 1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;ethane;1H-indole;methane;oxadiazole;4,5,6,7-tetrahydro-1-benzothiophene;thiadiazole;1H-1,2,4-triazole;2H-triazole.

Molecular Properties

Compound Name1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;ethane;1H-indole;methane;oxadiazole;4,5,6,7-tetrahydro-1-benzothiophene;thiadiazole;1H-1,2,4-triazole;2H-triazole
PubChem CID159526361
Molecular FormulaC93H135N15O4S5
Molecular Weight1687.54 g/mol
Exact Mass1685.94
IUPAC Name1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;ethane;1H-indole;methane;oxadiazole;4,5,6,7-tetrahydro-1-benzothiophene;thiadiazole;1H-1,2,4-triazole;2H-triazole
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(s1)CCCC2.c1ccc2[nH]ccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccc2sncc2c1.c1cn[nH]n1.c1conn1.c1csnn1.c1nc[nH]n1
InChIInChI=1S/C8H7N.C8H6O.C8H10S.C8H6S.2C7H5NO.2C7H5NS.2C2H3N3.C2H2N2O.C2H2N2S.12C2H6.CH4/c4*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-3-2-5-4-1;1-2-4-5-3-1;2*1-2-5-4-3-1;12*1-2;/h1-6,9H;1-6H;5-6H,1-4H2;1-6H;4*1-5H;2*1-2H,(H,3,4,5);2*1-2H;12*1-2H3;1H4
InChIKeyMCKVDCMZXRBGNH-UHFFFAOYSA-N
XLogP31.54
TPSA254.61 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001687.54
LogP ≤ 531.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;ethane;1H-indole;methane;oxadiazole;4,5,6,7-tetrahydro-1-benzothiophene;thiadiazole;1H-1,2,4-triazole;2H-triazole with MolForge

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Related Compounds

1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5,6-dihydro-4H-cyclopenta[b]furan;5,6-dihydro-4H-cyclopenta[b]thiophene;ethane;1H-indole;[1,3]oxazolo[4,5-b]pyridine;1,4,5,6-tetrahydrocyclopenta[b]pyrrole
CID 159656983
1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;5,6-dihydro-4H-cyclopenta[b]furan;5,6-dihydro-4H-cyclopenta[b]thiophene;5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;ethane;1H-indole;[1,3]oxazolo[4,5-b]pyridine;1,4,5,6-tetrahydrocyclopenta[b]pyrrole;1,4,5,6-tetrahydrocyclopenta[d]imidazole
CID 159460563
1H-benzimidazole;1-benzofuran;2-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;2-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cinnoline;6H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;6H-cyclopenta[c]pyridine;ethane;1H-imidazo[4,5-b]pyridine;1H-indazole;2H-indene;1H-indole;isoquinoline;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;2,6-naphthyridine;2,7-naphthyridine;phthalazine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;quinazoline;quinoline;quinoxaline
CID 163509939
1,2-benzothiazole;1,2-benzoxazole;furo[3,2-c]pyridine;1H-indazole;1,8-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;phthalazine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[4,5-c]pyridine;thieno[3,2-c]pyridine
CID 161137361
1H-benzimidazole;1-benzofuran;2,1,3-benzothiadiazole;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1-benzothiophene 1,1-dioxide;1-benzothiophene 1-oxide;2H-benzotriazole;2,1,3-benzoxadiazole;1,2-benzoxazole;1,3-benzoxazole;furan;1H-imidazo[4,5-b]pyridine;3H-imidazo[4,5-c]pyridine;1H-imidazole;1H-indazole;1H-indole;2H-isoindole;oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;7H-purine;pyrazine;1H-pyrazole;1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;pyrimidine;1H-pyrrole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;2H-tetrazole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;thiophene 1-oxide;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole;2H-triazole
CID 161130696
1-benzofuran;1-benzothiophene;1H-indole;methane
CID 159295351
benzene;1H-benzimidazole;1-benzofuran;2-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cyclopenta-1,3-diene;5,7-dihydro-4H-purine;furan;4H-imidazole;1H-indazole;bis(2H-indene);1H-indole;1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene;triazine;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole;2H-triazole
CID 158674829
1H-benzimidazole;1-benzofuran;1-benzothiophene;1,2-benzoxazole;2,1-benzoxazole;furan;1H-indazole;1H-indole;undecakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-yl-1,3-benzoxazole;1,2,4-thiadiazole
CID 157208846
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1,3,4-thiadiazole;1,3-thiazole;thiophene
CID 158074643
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;1-benzofuran;2,1,3-benzothiadiazole;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;2,1,3-benzoxadiazole;1,2-benzoxazole;1,3-benzoxazole;cyclopenta-1,3-diene;furan;1H-imidazo[4,5-b]pyridine;1H-indazole;1H-indole;oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1,2,4-triazine;1,3,5-triazine;4H-triazole
CID 159020217
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;1H-imidazole;bis(1H-indole);1,2-oxazole;1,3-oxazole;phthalazine;pyrazine;1H-pyrazole;bis(pyridine);bis(pyrimidine);1H-pyrrole;quinazoline;quinoline;quinoxaline;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine;2H-triazole
CID 158352591

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;ethane;1H-indole;methane;oxadiazole;4,5,6,7-tetrahydro-1-benzothiophene;thiadiazole;1H-1,2,4-triazole;2H-triazole?
The IUPAC name of 1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;ethane;1H-indole;methane;oxadiazole;4,5,6,7-tetrahydro-1-benzothiophene;thiadiazole;1H-1,2,4-triazole;2H-triazole (CID 159526361) is 1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;ethane;1H-indole;methane;oxadiazole;4,5,6,7-tetrahydro-1-benzothiophene;thiadiazole;1H-1,2,4-triazole;2H-triazole.
What is the SMILES notation for 1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;ethane;1H-indole;methane;oxadiazole;4,5,6,7-tetrahydro-1-benzothiophene;thiadiazole;1H-1,2,4-triazole;2H-triazole?
The canonical SMILES for 1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;ethane;1H-indole;methane;oxadiazole;4,5,6,7-tetrahydro-1-benzothiophene;thiadiazole;1H-1,2,4-triazole;2H-triazole is C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(s1)CCCC2.c1ccc2[nH]ccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccc2sncc2c1.c1cn[nH]n1.c1conn1.c1csnn1.c1nc[nH]n1.
What is the InChIKey of 1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;ethane;1H-indole;methane;oxadiazole;4,5,6,7-tetrahydro-1-benzothiophene;thiadiazole;1H-1,2,4-triazole;2H-triazole?
The InChIKey is MCKVDCMZXRBGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C8H6O.C8H10S.C8H6S.2C7H5NO.2C7H5NS.2C2H3N3.C2H2N2O.C2H2N2S.12C2H6.CH4/c4*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-3-2-5-4-1;1-2-4-5-3-1;2*1-2-5-4-3-1;12*1-2;/h1-6,9H;1-6H;5-6H,1-4H2;1-6H;4*1-5H;2*1-2H,(H,3,4,5);2*1-2H;12*1-2H3;1H4.
What are the key properties of 1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;ethane;1H-indole;methane;oxadiazole;4,5,6,7-tetrahydro-1-benzothiophene;thiadiazole;1H-1,2,4-triazole;2H-triazole?
1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;ethane;1H-indole;methane;oxadiazole;4,5,6,7-tetrahydro-1-benzothiophene;thiadiazole;1H-1,2,4-triazole;2H-triazole has a molecular weight of 1687.54 g/mol, XLogP of 31.54, 0 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;ethane;1H-indole;methane;oxadiazole;4,5,6,7-tetrahydro-1-benzothiophene;thiadiazole;1H-1,2,4-triazole;2H-triazole is sourced from PubChem (CID 159526361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).