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

C69H123N22O2S2+ — CID 160600432

IUPACbis(4,5-dimethyl-1,3-oxazole);bis(4,5-dimethyl-1,3-thiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyltriazole;tris(4-methyl-2H-triazole);1-methyl-4H-triazol-1-ium
SMILESCC.CC.CC.CC.CC.CC.CC.CC.C[N+]1=CCN=N1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1ncoc1C.Cc1ncoc1C.Cc1ncsc1C.Cc1ncsc1C.Cn1nccn1
InChIInChI=1S/3C6H7N.2C5H7NO.2C5H7NS.C3H6N3.4C3H5N3.8C2H6/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;4*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;8*1-2/h3*2-5H,1H3;4*3H,1-2H3;3H,2H2,1H3;2-3H,1H3;3*2H,1H3,(H,4,5,6);8*1-2H3/q;;;;;;;+1;;;;;;;;;;;;
InChIKeyLVKFKMALZTYVOC-UHFFFAOYSA-N
MW1357.03 g/mol
LogP18.72
Rot. Bonds

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

bis(4,5-dimethyl-1,3-oxazole);bis(4,5-dimethyl-1,3-thiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyltriazole;tris(4-methyl-2H-triazole);1-methyl-4H-triazol-1-ium (PubChem CID 160600432) has the molecular formula C69H123N22O2S2+ and a molecular weight of 1357.03 g/mol. Its IUPAC name is bis(4,5-dimethyl-1,3-oxazole);bis(4,5-dimethyl-1,3-thiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyltriazole;tris(4-methyl-2H-triazole);1-methyl-4H-triazol-1-ium.

Molecular Properties

Compound Namebis(4,5-dimethyl-1,3-oxazole);bis(4,5-dimethyl-1,3-thiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyltriazole;tris(4-methyl-2H-triazole);1-methyl-4H-triazol-1-ium
PubChem CID160600432
Molecular FormulaC69H123N22O2S2+
Molecular Weight1357.03 g/mol
Exact Mass1355.96
IUPAC Namebis(4,5-dimethyl-1,3-oxazole);bis(4,5-dimethyl-1,3-thiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyltriazole;tris(4-methyl-2H-triazole);1-methyl-4H-triazol-1-ium
SMILESCC.CC.CC.CC.CC.CC.CC.CC.C[N+]1=CCN=N1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1ncoc1C.Cc1ncoc1C.Cc1ncsc1C.Cc1ncsc1C.Cn1nccn1
InChIInChI=1S/3C6H7N.2C5H7NO.2C5H7NS.C3H6N3.4C3H5N3.8C2H6/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;4*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;8*1-2/h3*2-5H,1H3;4*3H,1-2H3;3H,2H2,1H3;2-3H,1H3;3*2H,1H3,(H,4,5,6);8*1-2H3/q;;;;;;;+1;;;;;;;;;;;;
InChIKeyLVKFKMALZTYVOC-UHFFFAOYSA-N
XLogP18.72
TPSA299.66 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001357.03
LogP ≤ 518.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(4,5-dimethyl-1,3-oxazole);bis(4,5-dimethyl-1,3-thiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyltriazole;tris(4-methyl-2H-triazole);1-methyl-4H-triazol-1-ium?
The IUPAC name of bis(4,5-dimethyl-1,3-oxazole);bis(4,5-dimethyl-1,3-thiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyltriazole;tris(4-methyl-2H-triazole);1-methyl-4H-triazol-1-ium (CID 160600432) is bis(4,5-dimethyl-1,3-oxazole);bis(4,5-dimethyl-1,3-thiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyltriazole;tris(4-methyl-2H-triazole);1-methyl-4H-triazol-1-ium.
What is the SMILES notation for bis(4,5-dimethyl-1,3-oxazole);bis(4,5-dimethyl-1,3-thiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyltriazole;tris(4-methyl-2H-triazole);1-methyl-4H-triazol-1-ium?
The canonical SMILES for bis(4,5-dimethyl-1,3-oxazole);bis(4,5-dimethyl-1,3-thiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyltriazole;tris(4-methyl-2H-triazole);1-methyl-4H-triazol-1-ium is CC.CC.CC.CC.CC.CC.CC.CC.C[N+]1=CCN=N1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1ncoc1C.Cc1ncoc1C.Cc1ncsc1C.Cc1ncsc1C.Cn1nccn1.
What is the InChIKey of bis(4,5-dimethyl-1,3-oxazole);bis(4,5-dimethyl-1,3-thiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyltriazole;tris(4-methyl-2H-triazole);1-methyl-4H-triazol-1-ium?
The InChIKey is LVKFKMALZTYVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H7N.2C5H7NO.2C5H7NS.C3H6N3.4C3H5N3.8C2H6/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;4*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;8*1-2/h3*2-5H,1H3;4*3H,1-2H3;3H,2H2,1H3;2-3H,1H3;3*2H,1H3,(H,4,5,6);8*1-2H3/q;;;;;;;+1;;;;;;;;;;;;.
What are the key properties of bis(4,5-dimethyl-1,3-oxazole);bis(4,5-dimethyl-1,3-thiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyltriazole;tris(4-methyl-2H-triazole);1-methyl-4H-triazol-1-ium?
bis(4,5-dimethyl-1,3-oxazole);bis(4,5-dimethyl-1,3-thiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyltriazole;tris(4-methyl-2H-triazole);1-methyl-4H-triazol-1-ium has a molecular weight of 1357.03 g/mol, XLogP of 18.72, 0 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,5-dimethyl-1,3-oxazole);bis(4,5-dimethyl-1,3-thiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyltriazole;tris(4-methyl-2H-triazole);1-methyl-4H-triazol-1-ium is sourced from PubChem (CID 160600432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).