1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;furan;methane;naphthalene;1,2,4-oxadiazole;1-phenyltriazole;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;1,3,4-thiadiazole;2H-triazole;2,2,2-trifluoro-1-phenylethanone

C104H86F3N19O5S3 — CID 162272411

IUPAC1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;furan;methane;naphthalene;1,2,4-oxadiazole;1-phenyltriazole;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;1,3,4-thiadiazole;2H-triazole;2,2,2-trifluoro-1-phenylethanone
SMILESC.O=C(c1ccccc1)C(F)(F)F.O=C1CC=Nc2ccccc21.c1cc2[nH]ccc2cn1.c1ccc(-n2ccnn2)cc1.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccc2n[nH]nc2c1.c1ccc2ncccc2c1.c1ccc2sccc2c1.c1ccnnc1.c1ccoc1.c1cn[nH]n1.c1ncon1.c1nncs1
InChIInChI=1S/C12H8O.C12H8S.C10H8.C9H7NO.C9H7N.C8H5F3O.C8H7N3.C8H6S.C7H6N2.C6H5N3.C4H4N2.C4H4O.C2H3N3.C2H2N2O.C2H2N2S.CH4/c2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-10-8-4-3-7-9(10)5-1;11-9-5-6-10-8-4-2-1-3-7(8)9;1-2-6-9-8(4-1)5-3-7-10-9;9-8(10,11)7(12)6-4-2-1-3-5-6;1-2-4-8(5-3-1)11-7-6-9-10-11;1-2-4-8-7(3-1)5-6-9-8;1-4-9-7-2-3-8-5-6(1)7;1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-3-2-5-4-1;1-3-4-2-5-1;/h2*1-8H;1-8H;1-4,6H,5H2;1-7H;1-5H;1-7H;1-6H;1-5,9H;1-4H,(H,7,8,9);1-4H;1-4H;1-2H,(H,3,4,5);2*1-2H;1H4
InChIKeyGMVYKNZDRLGZFJ-UHFFFAOYSA-N
MW1835.15 g/mol
LogP26.62
Rot. Bonds2

About 1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;furan;methane;naphthalene;1,2,4-oxadiazole;1-phenyltriazole;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;1,3,4-thiadiazole;2H-triazole;2,2,2-trifluoro-1-phenylethanone

1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;furan;methane;naphthalene;1,2,4-oxadiazole;1-phenyltriazole;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;1,3,4-thiadiazole;2H-triazole;2,2,2-trifluoro-1-phenylethanone (PubChem CID 162272411) has the molecular formula C104H86F3N19O5S3 and a molecular weight of 1835.15 g/mol. Its IUPAC name is 1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;furan;methane;naphthalene;1,2,4-oxadiazole;1-phenyltriazole;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;1,3,4-thiadiazole;2H-triazole;2,2,2-trifluoro-1-phenylethanone.

Molecular Properties

Compound Name1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;furan;methane;naphthalene;1,2,4-oxadiazole;1-phenyltriazole;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;1,3,4-thiadiazole;2H-triazole;2,2,2-trifluoro-1-phenylethanone
PubChem CID162272411
Molecular FormulaC104H86F3N19O5S3
Molecular Weight1835.15 g/mol
Exact Mass1833.62
IUPAC Name1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;furan;methane;naphthalene;1,2,4-oxadiazole;1-phenyltriazole;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;1,3,4-thiadiazole;2H-triazole;2,2,2-trifluoro-1-phenylethanone
SMILESC.O=C(c1ccccc1)C(F)(F)F.O=C1CC=Nc2ccccc21.c1cc2[nH]ccc2cn1.c1ccc(-n2ccnn2)cc1.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccc2n[nH]nc2c1.c1ccc2ncccc2c1.c1ccc2sccc2c1.c1ccnnc1.c1ccoc1.c1cn[nH]n1.c1ncon1.c1nncs1
InChIInChI=1S/C12H8O.C12H8S.C10H8.C9H7NO.C9H7N.C8H5F3O.C8H7N3.C8H6S.C7H6N2.C6H5N3.C4H4N2.C4H4O.C2H3N3.C2H2N2O.C2H2N2S.CH4/c2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-10-8-4-3-7-9(10)5-1;11-9-5-6-10-8-4-2-1-3-7(8)9;1-2-6-9-8(4-1)5-3-7-10-9;9-8(10,11)7(12)6-4-2-1-3-5-6;1-2-4-8(5-3-1)11-7-6-9-10-11;1-2-4-8-7(3-1)5-6-9-8;1-4-9-7-2-3-8-5-6(1)7;1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-3-2-5-4-1;1-3-4-2-5-1;/h2*1-8H;1-8H;1-4,6H,5H2;1-7H;1-5H;1-7H;1-6H;1-5,9H;1-4H,(H,7,8,9);1-4H;1-4H;1-2H,(H,3,4,5);2*1-2H;1H4
InChIKeyGMVYKNZDRLGZFJ-UHFFFAOYSA-N
XLogP26.62
TPSA318.68 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds2
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001835.15
LogP ≤ 526.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Analyze 1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;furan;methane;naphthalene;1,2,4-oxadiazole;1-phenyltriazole;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;1,3,4-thiadiazole;2H-triazole;2,2,2-trifluoro-1-phenylethanone with MolForge

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Related Compounds

6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-1,2-dimethoxybenzene;2-tert-butyl-4-fluorofuran;1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene;2-tert-butylfuran;5-tert-butyl-1H-indazole;5-tert-butyl-2H-isoindole;1-tert-butyl-4-methoxybenzene;2-tert-butylnaphthalene;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene
CID 157050189
CID 159320113
CID 159320113
6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-1,2-dimethoxybenzene;2-tert-butyl-4-fluorofuran;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene;2-tert-butylfuran;5-tert-butyl-1H-indazole;5-tert-butyl-2H-isoindole;1-tert-butyl-4-methoxybenzene;2-tert-butylnaphthalene;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene
CID 161420728
8aH-acridin-9-one;1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene;3,5-diphenyl-1H-pyrazole;furan;1H-indole;naphthalene;1,2-oxazole;1-phenyltriazole;1H-pyrazole;pyridazine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,2-thiazole;2,2,2-trifluoro-1-phenylethanone
CID 162282430
8aH-acridin-9-one;1-benzothiophene;1,3-bis(trifluoromethyl)benzene;dibenzofuran;dibenzothiophene;3,5-diphenyl-1H-pyrazole;2,4-diphenyl-1,3,5-triazine;isoquinoline;1,8-naphthyridine;1,2,4-oxadiazole;1,3-oxazole;1-phenyltriazole;1H-pyrazolo[4,5-b]pyridine;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,3,4-thiadiazole;1,3,5-triazine;1H-1,2,4-triazole;2,2,2-trifluoro-1-phenylethanone
CID 162300074
8aH-acridin-9-one;1-benzothiophene;2H-benzotriazole;1,3-bis(trifluoromethyl)benzene;dibenzofuran;dibenzothiophene;3,5-diphenyl-1H-pyrazole;2,4-diphenyl-1,3,5-triazine;isoquinoline;1,8-naphthyridine;1,2,4-oxadiazole;1,3-oxazole;1-phenyltetrazole;pyridazine;1H-pyrrolo[3,2-c]pyridine;3H-quinolin-4-one;2H-tetrazole;1,3,4-thiadiazole;1,3,5-triazine;1H-1,2,4-triazole;2,2,2-trifluoro-1-phenylethanone
CID 162300075
1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole
CID 67067518
bis(1H-benzimidazole);1-benzofuran;1-benzothiophene;2H-benzotriazole;1H-imidazo[4,5-b]pyridine;3H-imidazo[4,5-c]pyridine;1H-indole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;5H-pyrrolo[3,4-b]pyridine;7H-pyrrolo[3,4-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;1H-pyrrolo[3,4-c]pyridine;3H-pyrrolo[3,4-c]pyridine
CID 157054861
1H-benzimidazol-3-ium;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;2-methylisoindole-1,3-dione;1,5-naphthyridine;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium
CID 157077013
benzene;1-benzofuran;1-benzothiophene;cyclopenta-1,3-diene;1,2-dihydrocinnoline;furan;imidazo[1,2-a]pyridine;1H-imidazole;1H-indene;indolizine;isoquinoline;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;pyrimidine;1H-pyrrole;3H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene
CID 157091306
acetic acid;1-benzofuran;1-benzothiophene;ethane;5-(hydroperoxymethyl)-1H-pyrazole-3-carboxylic acid;3-(hydroperoxymethyl)-1H-pyrrole;isoquinoline;methane;1H-pyrazole-5-carboxylic acid;quinazoline;quinoline;quinoxaline
CID 157101211
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);phthalazine;pyrazine;bis(pyridine);bis(pyrimidine);bis(1H-pyrrole);quinazoline;quinoline;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thiophene;bis(1H-1,2,4-triazole)
CID 157121845

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;furan;methane;naphthalene;1,2,4-oxadiazole;1-phenyltriazole;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;1,3,4-thiadiazole;2H-triazole;2,2,2-trifluoro-1-phenylethanone?
The IUPAC name of 1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;furan;methane;naphthalene;1,2,4-oxadiazole;1-phenyltriazole;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;1,3,4-thiadiazole;2H-triazole;2,2,2-trifluoro-1-phenylethanone (CID 162272411) is 1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;furan;methane;naphthalene;1,2,4-oxadiazole;1-phenyltriazole;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;1,3,4-thiadiazole;2H-triazole;2,2,2-trifluoro-1-phenylethanone.
What is the SMILES notation for 1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;furan;methane;naphthalene;1,2,4-oxadiazole;1-phenyltriazole;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;1,3,4-thiadiazole;2H-triazole;2,2,2-trifluoro-1-phenylethanone?
The canonical SMILES for 1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;furan;methane;naphthalene;1,2,4-oxadiazole;1-phenyltriazole;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;1,3,4-thiadiazole;2H-triazole;2,2,2-trifluoro-1-phenylethanone is C.O=C(c1ccccc1)C(F)(F)F.O=C1CC=Nc2ccccc21.c1cc2[nH]ccc2cn1.c1ccc(-n2ccnn2)cc1.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccc2n[nH]nc2c1.c1ccc2ncccc2c1.c1ccc2sccc2c1.c1ccnnc1.c1ccoc1.c1cn[nH]n1.c1ncon1.c1nncs1.
What is the InChIKey of 1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;furan;methane;naphthalene;1,2,4-oxadiazole;1-phenyltriazole;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;1,3,4-thiadiazole;2H-triazole;2,2,2-trifluoro-1-phenylethanone?
The InChIKey is GMVYKNZDRLGZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O.C12H8S.C10H8.C9H7NO.C9H7N.C8H5F3O.C8H7N3.C8H6S.C7H6N2.C6H5N3.C4H4N2.C4H4O.C2H3N3.C2H2N2O.C2H2N2S.CH4/c2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-10-8-4-3-7-9(10)5-1;11-9-5-6-10-8-4-2-1-3-7(8)9;1-2-6-9-8(4-1)5-3-7-10-9;9-8(10,11)7(12)6-4-2-1-3-5-6;1-2-4-8(5-3-1)11-7-6-9-10-11;1-2-4-8-7(3-1)5-6-9-8;1-4-9-7-2-3-8-5-6(1)7;1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-3-2-5-4-1;1-3-4-2-5-1;/h2*1-8H;1-8H;1-4,6H,5H2;1-7H;1-5H;1-7H;1-6H;1-5,9H;1-4H,(H,7,8,9);1-4H;1-4H;1-2H,(H,3,4,5);2*1-2H;1H4.
What are the key properties of 1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;furan;methane;naphthalene;1,2,4-oxadiazole;1-phenyltriazole;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;1,3,4-thiadiazole;2H-triazole;2,2,2-trifluoro-1-phenylethanone?
1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;furan;methane;naphthalene;1,2,4-oxadiazole;1-phenyltriazole;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;1,3,4-thiadiazole;2H-triazole;2,2,2-trifluoro-1-phenylethanone has a molecular weight of 1835.15 g/mol, XLogP of 26.62, 2 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;furan;methane;naphthalene;1,2,4-oxadiazole;1-phenyltriazole;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;1,3,4-thiadiazole;2H-triazole;2,2,2-trifluoro-1-phenylethanone is sourced from PubChem (CID 162272411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).