4,5-dimethyl-1,3-oxazole;bis(4,5-dimethyl-1,3-thiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole)

C71H127N23OS2 — CID 158576121

IUPAC4,5-dimethyl-1,3-oxazole;bis(4,5-dimethyl-1,3-thiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1ncoc1C.Cc1ncsc1C.Cc1ncsc1C.Cn1ccnn1.Cn1nccn1
InChIInChI=1S/3C6H7N.C5H6N2.C5H7NO.2C5H7NS.5C3H5N3.9C2H6/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-3-2-4-6-7-5;3*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;9*1-2/h3*2-5H,1H3;2-4H,1H3;3*3H,1-2H3;2*2-3H,1H3;3*2H,1H3,(H,4,5,6);9*1-2H3
InChIKeyHSRHZVRGRZNKJE-UHFFFAOYSA-N
MW1383.09 g/mol
LogP18.97
Rot. Bonds

About 4,5-dimethyl-1,3-oxazole;bis(4,5-dimethyl-1,3-thiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole)

4,5-dimethyl-1,3-oxazole;bis(4,5-dimethyl-1,3-thiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole) (PubChem CID 158576121) has the molecular formula C71H127N23OS2 and a molecular weight of 1383.09 g/mol. Its IUPAC name is 4,5-dimethyl-1,3-oxazole;bis(4,5-dimethyl-1,3-thiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole).

Molecular Properties

Compound Name4,5-dimethyl-1,3-oxazole;bis(4,5-dimethyl-1,3-thiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole)
PubChem CID158576121
Molecular FormulaC71H127N23OS2
Molecular Weight1383.09 g/mol
Exact Mass1382.00
IUPAC Name4,5-dimethyl-1,3-oxazole;bis(4,5-dimethyl-1,3-thiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1ncoc1C.Cc1ncsc1C.Cc1ncsc1C.Cn1ccnn1.Cn1nccn1
InChIInChI=1S/3C6H7N.C5H6N2.C5H7NO.2C5H7NS.5C3H5N3.9C2H6/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-3-2-4-6-7-5;3*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;9*1-2/h3*2-5H,1H3;2-4H,1H3;3*3H,1-2H3;2*2-3H,1H3;3*2H,1H3,(H,4,5,6);9*1-2H3
InChIKeyHSRHZVRGRZNKJE-UHFFFAOYSA-N
XLogP18.97
TPSA302.39 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds
Heavy Atoms97
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001383.09
LogP ≤ 518.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Analyze 4,5-dimethyl-1,3-oxazole;bis(4,5-dimethyl-1,3-thiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,3-oxazole;bis(4,5-dimethyl-1,3-thiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole)?
The IUPAC name of 4,5-dimethyl-1,3-oxazole;bis(4,5-dimethyl-1,3-thiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole) (CID 158576121) is 4,5-dimethyl-1,3-oxazole;bis(4,5-dimethyl-1,3-thiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole).
What is the SMILES notation for 4,5-dimethyl-1,3-oxazole;bis(4,5-dimethyl-1,3-thiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole)?
The canonical SMILES for 4,5-dimethyl-1,3-oxazole;bis(4,5-dimethyl-1,3-thiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole) is CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1ncoc1C.Cc1ncsc1C.Cc1ncsc1C.Cn1ccnn1.Cn1nccn1.
What is the InChIKey of 4,5-dimethyl-1,3-oxazole;bis(4,5-dimethyl-1,3-thiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole)?
The InChIKey is HSRHZVRGRZNKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H7N.C5H6N2.C5H7NO.2C5H7NS.5C3H5N3.9C2H6/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-3-2-4-6-7-5;3*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;9*1-2/h3*2-5H,1H3;2-4H,1H3;3*3H,1-2H3;2*2-3H,1H3;3*2H,1H3,(H,4,5,6);9*1-2H3.
What are the key properties of 4,5-dimethyl-1,3-oxazole;bis(4,5-dimethyl-1,3-thiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole)?
4,5-dimethyl-1,3-oxazole;bis(4,5-dimethyl-1,3-thiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole) has a molecular weight of 1383.09 g/mol, XLogP of 18.97, 0 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,3-oxazole;bis(4,5-dimethyl-1,3-thiazole);ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole) is sourced from PubChem (CID 158576121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).