1,2-dimethylpyrrole;2-methylfuran;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;5-methylpyrimidine;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-methyl-1,3,5-triazine;toluene

C71H87N15O3S3 — CID 157222204

IUPAC1,2-dimethylpyrrole;2-methylfuran;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;5-methylpyrimidine;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-methyl-1,3,5-triazine;toluene
SMILESCc1ccccc1.Cc1ccccn1.Cc1cccn1C.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccncc1.Cc1ccncn1.Cc1ccno1.Cc1ccns1.Cc1cncnc1.Cc1cnco1.Cc1cncs1.Cc1ncncn1
InChIInChI=1S/C7H8.C6H9N.3C6H7N.2C5H6N2.C5H6O.C5H6S.C4H5N3.2C4H5NO.2C4H5NS/c1-7-5-3-2-4-6-7;1-6-4-3-5-7(6)2;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-2-6-4-7-3-5;1-5-2-3-6-4-7-5;2*1-5-3-2-4-6-5;1-4-6-2-5-3-7-4;1-4-2-5-3-6-4;1-4-2-3-5-6-4;1-4-2-5-3-6-4;1-4-2-3-5-6-4/h2-6H,1H3;3-5H,1-2H3;3*2-5H,1H3;2*2-4H,1H3;2*2-4H,1H3;2-3H,1H3;4*2-3H,1H3
InChIKeyATCXAOQXBHCZMO-UHFFFAOYSA-N
MW1294.78 g/mol
LogP17.76
Rot. Bonds

About 1,2-dimethylpyrrole;2-methylfuran;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;5-methylpyrimidine;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-methyl-1,3,5-triazine;toluene

1,2-dimethylpyrrole;2-methylfuran;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;5-methylpyrimidine;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-methyl-1,3,5-triazine;toluene (PubChem CID 157222204) has the molecular formula C71H87N15O3S3 and a molecular weight of 1294.78 g/mol. Its IUPAC name is 1,2-dimethylpyrrole;2-methylfuran;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;5-methylpyrimidine;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-methyl-1,3,5-triazine;toluene.

Molecular Properties

Compound Name1,2-dimethylpyrrole;2-methylfuran;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;5-methylpyrimidine;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-methyl-1,3,5-triazine;toluene
PubChem CID157222204
Molecular FormulaC71H87N15O3S3
Molecular Weight1294.78 g/mol
Exact Mass1293.63
IUPAC Name1,2-dimethylpyrrole;2-methylfuran;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;5-methylpyrimidine;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-methyl-1,3,5-triazine;toluene
SMILESCc1ccccc1.Cc1ccccn1.Cc1cccn1C.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccncc1.Cc1ccncn1.Cc1ccno1.Cc1ccns1.Cc1cncnc1.Cc1cnco1.Cc1cncs1.Cc1ncncn1
InChIInChI=1S/C7H8.C6H9N.3C6H7N.2C5H6N2.C5H6O.C5H6S.C4H5N3.2C4H5NO.2C4H5NS/c1-7-5-3-2-4-6-7;1-6-4-3-5-7(6)2;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-2-6-4-7-3-5;1-5-2-3-6-4-7-5;2*1-5-3-2-4-6-5;1-4-6-2-5-3-7-4;1-4-2-5-3-6-4;1-4-2-3-5-6-4;1-4-2-5-3-6-4;1-4-2-3-5-6-4/h2-6H,1H3;3-5H,1-2H3;3*2-5H,1H3;2*2-4H,1H3;2*2-4H,1H3;2-3H,1H3;4*2-3H,1H3
InChIKeyATCXAOQXBHCZMO-UHFFFAOYSA-N
XLogP17.76
TPSA224.81 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001294.78
LogP ≤ 517.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze 1,2-dimethylpyrrole;2-methylfuran;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;5-methylpyrimidine;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-methyl-1,3,5-triazine;toluene with MolForge

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Related Compounds

1-Benzyl-4-propan-2-ylpyrazole;5-tert-butyl-3-(2,2-difluoropropyl)-1,2-oxazole;4-tert-butyl-1-(2,2-difluoropropyl)pyrazole;5-tert-butyl-3-(1-fluoroethyl)-1,2,4-oxadiazole;2-tert-butyl-4-methylfuran;2-tert-butyl-5-methylfuran;2-tert-butyl-4-methyl-1,3-oxazole;5-tert-butyl-2-methyl-1,3-thiazole;2-tert-butyl-4-methylthiophene;1,3-dimethyl-4-propan-2-ylpyrazole;1,4-dimethyl-3-propan-2-ylpyrazole;1,4-di(propan-2-yl)pyrazole;1,3-di(propan-2-yl)-1,2,4-triazole;3-ethyl-5-propan-2-yl-1,2-oxazole;4-[2-(4-propan-2-ylpyrazol-1-yl)ethyl]morpholine;3-propan-2-ylpyridine
CID 159443558
2,3-dimethylfuran;2,5-dimethylfuran;1,3-dimethylpyrazole;2,3-dimethylpyridine;2,4-dimethylpyridine;2,5-dimethylpyridine;2,6-dimethylpyridine;2,5-dimethyltetrazole;bis(2,3-dimethylthiophene);2,5-dimethylthiophene;3,4-dimethylthiophene;2-fluoro-1-methoxy-4-methylbenzene;2-methoxy-4,5-dimethylpyridine;2-methoxy-5-methylpyridine;2-methoxy-6-methylpyridine;3-methoxy-2-methylpyridine;3-methoxy-5-methylpyridine;2-methylfuran;3-methylfuran;5-methyl-1,3-oxazole;2-methylpyridine;5-methylpyridine-3-carbonitrile;1-methylpyrrole;1-methyltetrazole;5-methyl-2H-tetrazole;3-methylthiophene;4-methyl-1,2,4-triazole;2-methyl-3-(trifluoromethyl)pyridine;3,4,5-trimethyl-1,2-oxazole;1,2,5-trimethylpyrrole;2,4,5-trimethyl-1,3-thiazole;2,3,5-trimethylthiophene;1,3-xylene
CID 160367838
1-Benzyl-4-propan-2-ylpyrazole;5-tert-butyl-3-(difluoromethyl)-1,2,4-oxadiazole;2-tert-butyl-4-methylfuran;2-tert-butyl-5-methylfuran;2-tert-butyl-4-methyl-1,3-oxazole;5-tert-butyl-2-methyl-1,3-thiazole;2-tert-butyl-4-methylthiophene;5-tert-butyl-3-(2,2,2-trifluoroethyl)-1,2-oxazole;4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole;1,3-dimethyl-4-propan-2-ylpyrazole;1,4-dimethyl-3-propan-2-ylpyrazole;1,4-di(propan-2-yl)pyrazole;1,3-di(propan-2-yl)-1,2,4-triazole;3-ethyl-5-propan-2-yl-1,2-oxazole;methane;4-[2-(4-propan-2-ylpyrazol-1-yl)ethyl]morpholine;3-propan-2-ylpyridine
CID 161268836
2-[1-(Furan-2-yl)-5-(1,2-oxazol-3-yl)-1-pyridin-2-yl-1-pyrimidin-2-yl-4-(1,2-thiazol-3-yl)-1-thiophen-2-yl-1,3-thiazol-2-yl]-1,3-oxazole
CID 140993023
6-(4-Propan-2-ylimidazol-1-yl)pyridin-2-amine;6-(2-propan-2-yl-1,3-oxazol-5-yl)pyridin-2-amine;2-(5-propan-2-ylpyrazin-2-yl)-1,3-thiazol-4-amine;5-(6-propan-2-yl-3-pyridinyl)-1,2,4-oxadiazol-3-amine;3-(5-propan-2-yl-2-pyridinyl)-1,2-oxazol-5-amine;3-(5-propan-2-yl-2-pyridinyl)pyridin-2-amine;2-(2-propan-2-ylpyrimidin-5-yl)-1,3-thiazol-4-amine;6-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyridin-2-amine;2-(5-propan-2-yl-1,3-thiazol-2-yl)pyrimidin-4-amine
CID 157056431
3,11-Dithia-7,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-oxa-3,7,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-oxa-11-thia-7,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-oxa-3,7,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-(trideuteriomethyl)-11-oxa-3,7,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
CID 157079048
3-propan-2-ylfuran;5-propan-2-yl-1H-imidazole;3-propan-2-yl-1,2,4-oxadiazole;5-propan-2-yl-1,2,4-oxadiazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-oxazole;2-propan-2-ylpyrazine;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-3H-pyrrole;bis(5-propan-2-yl-2H-tetrazole);2-propan-2-yl-1,3,4-thiadiazole;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene
CID 157105191
Ethane;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-yl-1,3-oxazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-propan-2-ylpyrazine;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
CID 157112642
CID 157140927
CID 157140927
2,5-dimethylfuran;1,4-dimethylimidazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,4-dimethyl-1,3-oxazole;bis(2,5-dimethyl-1,3-oxazole);bis(3,5-dimethyl-1,2-oxazole);2,5-dimethylpyrazine;3,5-dimethyl-1H-pyrazole;3,6-dimethylpyridazine;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,4-dimethyl-1,3-thiazole;2,5-dimethyl-1,3-thiazole;1,3-dimethyl-1,2,4-triazole;3-fluoro-2,5-dimethylpyridine;methane;3,4,5-trimethyl-1,2-oxazole;2,3,5-trimethylpyridine;2,4,5-trimethyl-1,3-thiazole
CID 157150556
2-methylimidazo[1,2-a]pyridine;2-methylimidazo[1,2-a]pyrimidine;3-methylimidazo[1,2-a]pyrimidine;3-methyl-1,2-oxazole;5-methyl-1,3-oxazole;5-methyl-3H-pyrazole;2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine;2-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;5-methylthiadiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;toluene
CID 157155215
2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine;6-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine;6-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine
CID 157159545

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylpyrrole;2-methylfuran;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;5-methylpyrimidine;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-methyl-1,3,5-triazine;toluene?
The IUPAC name of 1,2-dimethylpyrrole;2-methylfuran;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;5-methylpyrimidine;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-methyl-1,3,5-triazine;toluene (CID 157222204) is 1,2-dimethylpyrrole;2-methylfuran;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;5-methylpyrimidine;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-methyl-1,3,5-triazine;toluene.
What is the SMILES notation for 1,2-dimethylpyrrole;2-methylfuran;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;5-methylpyrimidine;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-methyl-1,3,5-triazine;toluene?
The canonical SMILES for 1,2-dimethylpyrrole;2-methylfuran;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;5-methylpyrimidine;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-methyl-1,3,5-triazine;toluene is Cc1ccccc1.Cc1ccccn1.Cc1cccn1C.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccncc1.Cc1ccncn1.Cc1ccno1.Cc1ccns1.Cc1cncnc1.Cc1cnco1.Cc1cncs1.Cc1ncncn1.
What is the InChIKey of 1,2-dimethylpyrrole;2-methylfuran;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;5-methylpyrimidine;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-methyl-1,3,5-triazine;toluene?
The InChIKey is ATCXAOQXBHCZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C6H9N.3C6H7N.2C5H6N2.C5H6O.C5H6S.C4H5N3.2C4H5NO.2C4H5NS/c1-7-5-3-2-4-6-7;1-6-4-3-5-7(6)2;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-2-6-4-7-3-5;1-5-2-3-6-4-7-5;2*1-5-3-2-4-6-5;1-4-6-2-5-3-7-4;1-4-2-5-3-6-4;1-4-2-3-5-6-4;1-4-2-5-3-6-4;1-4-2-3-5-6-4/h2-6H,1H3;3-5H,1-2H3;3*2-5H,1H3;2*2-4H,1H3;2*2-4H,1H3;2-3H,1H3;4*2-3H,1H3.
What are the key properties of 1,2-dimethylpyrrole;2-methylfuran;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;5-methylpyrimidine;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-methyl-1,3,5-triazine;toluene?
1,2-dimethylpyrrole;2-methylfuran;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;5-methylpyrimidine;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-methyl-1,3,5-triazine;toluene has a molecular weight of 1294.78 g/mol, XLogP of 17.76, 0 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylpyrrole;2-methylfuran;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;5-methylpyrimidine;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-methyl-1,3,5-triazine;toluene is sourced from PubChem (CID 157222204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).