ethane;2-methylfuran;bis(1-methylimidazole);1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methylpyrrole;2-methylthiophene;4-methyl-1,2,4-triazole;toluene

C77H137N13OS — CID 161331792

IUPACethane;2-methylfuran;bis(1-methylimidazole);1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methylpyrrole;2-methylthiophene;4-methyl-1,2,4-triazole;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccncc1.Cn1cccc1.Cn1cccn1.Cn1ccnc1.Cn1ccnc1.Cn1cnnc1
InChIInChI=1S/C7H8.3C6H7N.C5H7N.C5H6O.C5H6S.3C4H6N2.C3H5N3.11C2H6/c1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-6-4-2-3-5-6;2*1-5-3-2-4-6-5;2*1-6-3-2-5-4-6;1-6-4-2-3-5-6;1-6-2-4-5-3-6;11*1-2/h2-6H,1H3;3*2-5H,1H3;2-5H,1H3;5*2-4H,1H3;2-3H,1H3;11*1-2H3
InChIKeyVLNANCFPNNGWMV-UHFFFAOYSA-N
MW1293.10 g/mol
LogP23.20
Rot. Bonds

About ethane;2-methylfuran;bis(1-methylimidazole);1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methylpyrrole;2-methylthiophene;4-methyl-1,2,4-triazole;toluene

ethane;2-methylfuran;bis(1-methylimidazole);1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methylpyrrole;2-methylthiophene;4-methyl-1,2,4-triazole;toluene (PubChem CID 161331792) has the molecular formula C77H137N13OS and a molecular weight of 1293.10 g/mol. Its IUPAC name is ethane;2-methylfuran;bis(1-methylimidazole);1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methylpyrrole;2-methylthiophene;4-methyl-1,2,4-triazole;toluene.

Molecular Properties

Compound Nameethane;2-methylfuran;bis(1-methylimidazole);1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methylpyrrole;2-methylthiophene;4-methyl-1,2,4-triazole;toluene
PubChem CID161331792
Molecular FormulaC77H137N13OS
Molecular Weight1293.10 g/mol
Exact Mass1292.08
IUPAC Nameethane;2-methylfuran;bis(1-methylimidazole);1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methylpyrrole;2-methylthiophene;4-methyl-1,2,4-triazole;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccncc1.Cn1cccc1.Cn1cccn1.Cn1ccnc1.Cn1ccnc1.Cn1cnnc1
InChIInChI=1S/C7H8.3C6H7N.C5H7N.C5H6O.C5H6S.3C4H6N2.C3H5N3.11C2H6/c1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-6-4-2-3-5-6;2*1-5-3-2-4-6-5;2*1-6-3-2-5-4-6;1-6-4-2-3-5-6;1-6-2-4-5-3-6;11*1-2/h2-6H,1H3;3*2-5H,1H3;2-5H,1H3;5*2-4H,1H3;2-3H,1H3;11*1-2H3
InChIKeyVLNANCFPNNGWMV-UHFFFAOYSA-N
XLogP23.20
TPSA140.91 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001293.10
LogP ≤ 523.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze ethane;2-methylfuran;bis(1-methylimidazole);1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methylpyrrole;2-methylthiophene;4-methyl-1,2,4-triazole;toluene with MolForge

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Related Compounds

3-[5-(Furan-3-yl)thiophen-2-yl]-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine
CID 164610903
(5Z)-2-[3-[5-(benzimidazol-1-yl)-3-methyl-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-(furan-2-ylmethylidene)-1,3-thiazol-4-one
CID 122183069
(5Z)-5-(furan-2-ylmethylidene)-2-[3-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 122183068
3-Chloro-2-methylthiophene;2,3-dimethylfuran;4,5-dimethyl-2-phenyltriazole;1,2-dimethylpyrrole;4,5-dimethylthiadiazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3-dimethyl-4-(trifluoromethyl)pyridine;5-methyl-1,2-oxazole;2-methylpyrazine;5-methyl-4-(trifluoromethyl)pyrimidine;1,4,5-trimethylimidazole
CID 158002845
2,5-Dimethylfuran;2,3-dimethylpyrazine;2,5-dimethylpyrazine;2,6-dimethylpyrazine;3,4-dimethylpyridazine;3,5-dimethylpyridazine;3,6-dimethylpyridazine;4,5-dimethylpyridazine;2,4-dimethylpyrimidine;2,5-dimethylpyrimidine;4,5-dimethylpyrimidine;4,6-dimethylpyrimidine;2,5-dimethylthiophene;2,4-dimethyl-1,3,5-triazine;2,5-dimethyl-1-(trifluoromethyl)pyrrole;2,3,4,5,6-pentamethylpyridine;2,3,5,6-tetramethylpyrazine;3,4,5,6-tetramethylpyridazine;2,3,4,5-tetramethylpyridine;2,4,5,6-tetramethylpyrimidine;2,3,5-trimethylpyrazine;3,4,5-trimethylpyridazine;3,4,6-trimethylpyridazine;2,4,5-trimethylpyrimidine;2,4,6-trimethylpyrimidine;2,4,6-trimethyl-1,3,5-triazine
CID 158067061
[2-[4-[5-(azanidylidenemethylidene)indol-2-yl]-6-(3,5-dihexylthiophen-2-yl)-1,3,5-triazin-2-yl]indol-5-ylidene]methylideneazanide;2-(4-methylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazine;2-[4-methyl-2-(trifluoromethyl)benzene-6-id-1-yl]-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazine;4-[(E)-2-(5-prop-1-ynylfuran-2-yl)ethenyl]-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-2-(5-prop-1-ynylthiophen-2-yl)ethenyl]-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 158118973
[2-[4-[5-(azanidylidenemethylidene)indol-2-yl]-6-(3,5-dihexylthiophen-2-yl)-1,3,5-triazin-2-yl]indol-5-ylidene]methylideneazanide;2-(4-methylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazine;4-[(E)-2-(5-prop-1-ynylfuran-2-yl)ethenyl]-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-2-(5-prop-1-ynylthiophen-2-yl)ethenyl]-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 158864492
2-tert-butyl-5-cyclopropylthiophene;4-tert-butyl-2,5-dimethyl-1,3-thiazole;2-tert-butyl-4-methyl-1,3-thiazole;3-tert-butylpyridine;4-[(4-tert-butylthiophen-2-yl)methyl]morpholine;5-cyclopropyl-3-propan-2-yl-1,2,4-oxadiazole;2-(2,2-difluoropropyl)-4-propan-2-yltriazole;2,4-dimethyl-1-propan-2-ylimidazole;3,4-dimethyl-1-propan-2-ylpyrazole;3,5-dimethyl-1-propan-2-ylpyrazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;N,N-dimethyl-1-(1-propan-2-yl-1,2,4-triazol-3-yl)methanamine;3-propan-2-ylfuran;1-propan-2-ylimidazole;4-propan-2-yl-1-propylpyrazole;4-propan-2-ylpyridine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2H-pyrrole
CID 158946007
3-Chloro-2-methylthiophene;2,4-dichloro-5-methyl-1,3-thiazole;2,5-dichloro-4-methyl-1,3-thiazole;2,3-dimethylfuran;4,5-dimethyl-2-phenyltriazole;1,2-dimethylpyrrole;4,5-dimethylthiadiazole;2-methylpyrazine;5-methyl-4-(trifluoromethyl)pyrimidine;1,4,5-trimethylimidazole
CID 159208699
2-tert-butyl-5-cyclopropylthiophene;4-tert-butyl-2-(2,2-difluoropropyl)triazole;4-tert-butyl-2,5-dimethyl-1,3-thiazole;5-tert-butyl-2,4-dimethyl-1,3-thiazole;2-tert-butyl-4-methyl-1,3-thiazole;5-tert-butylpyrimidine;cumene;2-cyclopropyl-5-propan-2-yl-3H-pyrrole;3,4-dimethyl-1-propan-2-ylpyrazole;3,5-dimethyl-1-propan-2-ylpyrazole;2,4-dimethyl-1-propan-2-ylpyrrole;N,N-dimethyl-1-(1-propan-2-yl-1,2,4-triazol-3-yl)methanamine;3-propan-2-ylfuran;1-propan-2-ylimidazole;4-propan-2-yl-1-propylpyrazole;5-propan-2-yl-1H-pyrazole;5-propan-2-yl-3H-pyrrole
CID 161130887
N-[3-[3-(furan-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,2-dimethylpropanamide;[7-(3-imidazol-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone
CID 69582651
5-(furan-2-yl)-3-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-2-pyridin-2-yl-3-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-6-thiophen-2-yl-1H-pyrazine
CID 141203736

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylfuran;bis(1-methylimidazole);1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methylpyrrole;2-methylthiophene;4-methyl-1,2,4-triazole;toluene?
The IUPAC name of ethane;2-methylfuran;bis(1-methylimidazole);1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methylpyrrole;2-methylthiophene;4-methyl-1,2,4-triazole;toluene (CID 161331792) is ethane;2-methylfuran;bis(1-methylimidazole);1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methylpyrrole;2-methylthiophene;4-methyl-1,2,4-triazole;toluene.
What is the SMILES notation for ethane;2-methylfuran;bis(1-methylimidazole);1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methylpyrrole;2-methylthiophene;4-methyl-1,2,4-triazole;toluene?
The canonical SMILES for ethane;2-methylfuran;bis(1-methylimidazole);1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methylpyrrole;2-methylthiophene;4-methyl-1,2,4-triazole;toluene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccncc1.Cn1cccc1.Cn1cccn1.Cn1ccnc1.Cn1ccnc1.Cn1cnnc1.
What is the InChIKey of ethane;2-methylfuran;bis(1-methylimidazole);1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methylpyrrole;2-methylthiophene;4-methyl-1,2,4-triazole;toluene?
The InChIKey is VLNANCFPNNGWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.3C6H7N.C5H7N.C5H6O.C5H6S.3C4H6N2.C3H5N3.11C2H6/c1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-6-4-2-3-5-6;2*1-5-3-2-4-6-5;2*1-6-3-2-5-4-6;1-6-4-2-3-5-6;1-6-2-4-5-3-6;11*1-2/h2-6H,1H3;3*2-5H,1H3;2-5H,1H3;5*2-4H,1H3;2-3H,1H3;11*1-2H3.
What are the key properties of ethane;2-methylfuran;bis(1-methylimidazole);1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methylpyrrole;2-methylthiophene;4-methyl-1,2,4-triazole;toluene?
ethane;2-methylfuran;bis(1-methylimidazole);1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methylpyrrole;2-methylthiophene;4-methyl-1,2,4-triazole;toluene has a molecular weight of 1293.10 g/mol, XLogP of 23.20, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylfuran;bis(1-methylimidazole);1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methylpyrrole;2-methylthiophene;4-methyl-1,2,4-triazole;toluene is sourced from PubChem (CID 161331792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).