bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine

C72H117N21O2S3 — CID 157104087

IUPACbis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine
SMILESCC.CC.CC.CC.CC.CC.CC.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1ccncn1.Cc1cncnc1.Cc1ncccn1.Cc1nnc(C)s1.Cc1noc(C)n1.Cc1noc(C)n1.Cc1nsc(C)n1.Cc1nsc(C)n1
InChIInChI=1S/3C6H7N.4C5H6N2.2C4H6N2O.3C4H6N2S.7C2H6/c1-6-2-4-7-5-3-6;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;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;2*1-3-5-4(2)7-6-3;1-3-5-6-4(2)7-3;2*1-3-5-4(2)7-6-3;7*1-2/h3*2-5H,1H3;4*2-4H,1H3;5*1-2H3;7*1-2H3
InChIKeyAGCJAMNMPMZCAO-UHFFFAOYSA-N
MW1405.07 g/mol
LogP19.33
Rot. Bonds

About bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine

bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine (PubChem CID 157104087) has the molecular formula C72H117N21O2S3 and a molecular weight of 1405.07 g/mol. Its IUPAC name is bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine.

Molecular Properties

Compound Namebis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine
PubChem CID157104087
Molecular FormulaC72H117N21O2S3
Molecular Weight1405.07 g/mol
Exact Mass1403.89
IUPAC Namebis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine
SMILESCC.CC.CC.CC.CC.CC.CC.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1ccncn1.Cc1cncnc1.Cc1ncccn1.Cc1nnc(C)s1.Cc1noc(C)n1.Cc1noc(C)n1.Cc1nsc(C)n1.Cc1nsc(C)n1
InChIInChI=1S/3C6H7N.4C5H6N2.2C4H6N2O.3C4H6N2S.7C2H6/c1-6-2-4-7-5-3-6;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;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;2*1-3-5-4(2)7-6-3;1-3-5-6-4(2)7-3;2*1-3-5-4(2)7-6-3;7*1-2/h3*2-5H,1H3;4*2-4H,1H3;5*1-2H3;7*1-2H3
InChIKeyAGCJAMNMPMZCAO-UHFFFAOYSA-N
XLogP19.33
TPSA296.97 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001405.07
LogP ≤ 519.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Analyze bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine with MolForge

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Related Compounds

bis(4,5-dimethyl-1,3-thiazole);ethane;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole)
CID 157075524
2,5-Dimethyl-1,3,4-oxadiazole;3,4-dimethyl-1,2,5-oxadiazole;1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;ethane;2-methylpyrimidine;1-methyl-1,2,4-triazole
CID 157251083
2,5-Dimethyl-1,3,4-oxadiazole;3,5-dimethyl-1,2,4-oxadiazole;2,5-dimethylpyrazine;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;1,3,5-trimethylpyrazole;1,4,5-trimethylpyrazole
CID 158220506
methane;2-propan-2-yl-1,3,4-oxadiazole;5-propan-2-yl-1,2,4-oxadiazole;5-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-1,2,4-thiadiazole;5-propan-2-yl-1H-1,2,4-triazole
CID 158336105
2,5-Dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1,2,4-thiadiazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine
CID 158612962
1,3-Dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;bis(3,5-dimethyl-1,2,4-thiadiazole);2,5-dimethyl-1,3-thiazole;ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine
CID 159089311
1,3-Dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine
CID 159850803
Bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1,2,4-thiadiazole;ethane;3-methylpyridazine;bis(2-methylpyridine);bis(3-methylpyridine);bis(4-methylpyridine);1-methyltetrazole;2-methyltetrazole;1-methyl-1,2,4-triazole
CID 159973269
2,3-dimethylpyridine;2,6-dimethylpyridine;2,4-dimethylpyrimidine;ethane;2-methyl-3H-pyrrole;2-methyl-1,3,4-thiadiazole;5-methyl-1,2,4-thiadiazole;2H-pyrrole;tris(1,2,3-trimethylcyclopenta-1,3-diene);2,3,4-trimethylpyridine
CID 160947440
2,5-Dimethyl-1,3,4-oxadiazole;3,5-dimethyl-1,2,4-oxadiazole;2,5-dimethylpyrazine;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;methane;1,3,5-trimethylpyrazole;1,4,5-trimethylpyrazole
CID 161002057
2,5-Di(propan-2-yl)-1,3,4-oxadiazole;bis(3,5-di(propan-2-yl)-1,2,4-oxadiazole);2,5-di(propan-2-yl)pyrazine;2,6-di(propan-2-yl)pyrazine;tris(3,5-di(propan-2-yl)pyridazine);bis(2,4-di(propan-2-yl)pyridine);bis(2,5-di(propan-2-yl)pyridine);2,6-di(propan-2-yl)pyridine;3,5-di(propan-2-yl)pyridine;bis(2,4-di(propan-2-yl)pyrimidine);4,6-di(propan-2-yl)pyrimidine;bis(2,5-di(propan-2-yl)tetrazole);2,5-di(propan-2-yl)-1,3,4-thiadiazole;bis(3,5-di(propan-2-yl)-1,2,4-thiadiazole);bis(1,3-di(propan-2-yl)-1,2,4-triazole);bis(1,4-di(propan-2-yl)triazole);bis(2,4-di(propan-2-yl)triazole)
CID 161058793
1,4-Di(propan-2-yl)imidazole;2,5-di(propan-2-yl)-1,3,4-oxadiazole;bis(3,5-di(propan-2-yl)-1,2,4-oxadiazole);1,3-di(propan-2-yl)pyrazole;bis(2,4-di(propan-2-yl)pyridine);bis(2,5-di(propan-2-yl)pyridine);2,6-di(propan-2-yl)pyridine;3,5-di(propan-2-yl)pyridine;bis(2,5-di(propan-2-yl)tetrazole);2,5-di(propan-2-yl)-1,3,4-thiadiazole;bis(3,5-di(propan-2-yl)-1,2,4-thiadiazole);bis(1,3-di(propan-2-yl)-1,2,4-triazole);bis(1,4-di(propan-2-yl)triazole);bis(2,4-di(propan-2-yl)triazole)
CID 161335086

Frequently Asked Questions

What is the IUPAC name of bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine?
The IUPAC name of bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine (CID 157104087) is bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine.
What is the SMILES notation for bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine?
The canonical SMILES for bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine is CC.CC.CC.CC.CC.CC.CC.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1ccncn1.Cc1cncnc1.Cc1ncccn1.Cc1nnc(C)s1.Cc1noc(C)n1.Cc1noc(C)n1.Cc1nsc(C)n1.Cc1nsc(C)n1.
What is the InChIKey of bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine?
The InChIKey is AGCJAMNMPMZCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H7N.4C5H6N2.2C4H6N2O.3C4H6N2S.7C2H6/c1-6-2-4-7-5-3-6;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;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;2*1-3-5-4(2)7-6-3;1-3-5-6-4(2)7-3;2*1-3-5-4(2)7-6-3;7*1-2/h3*2-5H,1H3;4*2-4H,1H3;5*1-2H3;7*1-2H3.
What are the key properties of bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine?
bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine has a molecular weight of 1405.07 g/mol, XLogP of 19.33, 0 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine is sourced from PubChem (CID 157104087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).