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)

C80H144N26S2 — CID 157075524

IUPACbis(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)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1ccnnc1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1ncccn1.Cc1ncsc1C.Cc1ncsc1C.Cn1ccnn1.Cn1nccn1
InChIInChI=1S/3C6H7N.3C5H6N2.2C5H7NS.5C3H5N3.11C2H6/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-2-3-6-7-4-5;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;2*1-4-5(2)7-3-6-4;1-6-3-2-4-5-6;1-6-4-2-3-5-6;3*1-3-2-4-6-5-3;11*1-2/h3*2-5H,1H3;3*2-4H,1H3;2*3H,1-2H3;2*2-3H,1H3;3*2H,1H3,(H,4,5,6);11*1-2H3
InChIKeyACXVIPWCLANRDK-UHFFFAOYSA-N
MW1534.35 g/mol
LogP21.30
Rot. Bonds

About 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)

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) (PubChem CID 157075524) has the molecular formula C80H144N26S2 and a molecular weight of 1534.35 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Namebis(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)
PubChem CID157075524
Molecular FormulaC80H144N26S2
Molecular Weight1534.35 g/mol
Exact Mass1533.15
IUPAC Namebis(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)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1ccnnc1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1ncccn1.Cc1ncsc1C.Cc1ncsc1C.Cn1ccnn1.Cn1nccn1
InChIInChI=1S/3C6H7N.3C5H6N2.2C5H7NS.5C3H5N3.11C2H6/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-2-3-6-7-4-5;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;2*1-4-5(2)7-3-6-4;1-6-3-2-4-5-6;1-6-4-2-3-5-6;3*1-3-2-4-6-5-3;11*1-2/h3*2-5H,1H3;3*2-4H,1H3;2*3H,1-2H3;2*2-3H,1H3;3*2H,1H3,(H,4,5,6);11*1-2H3
InChIKeyACXVIPWCLANRDK-UHFFFAOYSA-N
XLogP21.30
TPSA327.92 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds
Heavy Atoms108
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001534.35
LogP ≤ 521.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Analyze 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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1ccnnc1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1ncccn1.Cc1ncsc1C.Cc1ncsc1C.Cn1ccnn1.Cn1nccn1.
What is the InChIKey of 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)?
The InChIKey is ACXVIPWCLANRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H7N.3C5H6N2.2C5H7NS.5C3H5N3.11C2H6/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-2-3-6-7-4-5;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;2*1-4-5(2)7-3-6-4;1-6-3-2-4-5-6;1-6-4-2-3-5-6;3*1-3-2-4-6-5-3;11*1-2/h3*2-5H,1H3;3*2-4H,1H3;2*3H,1-2H3;2*2-3H,1H3;3*2H,1H3,(H,4,5,6);11*1-2H3.
What are the key properties of 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)?
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) has a molecular weight of 1534.35 g/mol, XLogP of 21.30, 0 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 157075524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).