3,5-dimethyl-3H-1,2,4-triazole;ethane;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;tris(4-methyl-2H-triazole)

C78H139N25 — CID 157095292

IUPAC3,5-dimethyl-3H-1,2,4-triazole;ethane;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;tris(4-methyl-2H-triazole)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=NC(C)N=N1.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1ccncn1.Cc1ccnnc1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1cncnc1.Cc1ncccn1
InChIInChI=1S/3C6H7N.5C5H6N2.C4H7N3.3C3H5N3.11C2H6/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-2-6-4-7-3-5;1-5-2-3-6-4-7-5;1-5-2-3-6-7-4-5;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;1-3-5-4(2)7-6-3;3*1-3-2-4-6-5-3;11*1-2/h3*2-5H,1H3;5*2-4H,1H3;3H,1-2H3;3*2H,1H3,(H,4,5,6);11*1-2H3
InChIKeyAFDHSCJBAGYVCN-UHFFFAOYSA-N
MW1427.14 g/mol
LogP20.94
Rot. Bonds

About 3,5-dimethyl-3H-1,2,4-triazole;ethane;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;tris(4-methyl-2H-triazole)

3,5-dimethyl-3H-1,2,4-triazole;ethane;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;tris(4-methyl-2H-triazole) (PubChem CID 157095292) has the molecular formula C78H139N25 and a molecular weight of 1427.14 g/mol. Its IUPAC name is 3,5-dimethyl-3H-1,2,4-triazole;ethane;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;tris(4-methyl-2H-triazole).

Molecular Properties

Compound Name3,5-dimethyl-3H-1,2,4-triazole;ethane;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;tris(4-methyl-2H-triazole)
PubChem CID157095292
Molecular FormulaC78H139N25
Molecular Weight1427.14 g/mol
Exact Mass1426.16
IUPAC Name3,5-dimethyl-3H-1,2,4-triazole;ethane;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;tris(4-methyl-2H-triazole)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=NC(C)N=N1.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1ccncn1.Cc1ccnnc1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1cncnc1.Cc1ncccn1
InChIInChI=1S/3C6H7N.5C5H6N2.C4H7N3.3C3H5N3.11C2H6/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-2-6-4-7-3-5;1-5-2-3-6-4-7-5;1-5-2-3-6-7-4-5;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;1-3-5-4(2)7-6-3;3*1-3-2-4-6-5-3;11*1-2/h3*2-5H,1H3;5*2-4H,1H3;3H,1-2H3;3*2H,1H3,(H,4,5,6);11*1-2H3
InChIKeyAFDHSCJBAGYVCN-UHFFFAOYSA-N
XLogP20.94
TPSA329.36 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001427.14
LogP ≤ 520.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

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

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Related Compounds

Savolitinib
CID 68289010
5-(1-Methylpyrazol-4-yl)-3-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethyl)triazolo[4,5-b]pyrazine
CID 53261806
5-(1-Methylpyrazol-4-yl)-3-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)triazolo[4,5-b]pyrazine
CID 68287716
5-(1-methylpyrazol-4-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)triazolo[4,5-b]pyrazine
CID 68353940
5-(1-Methylpyrazol-4-yl)-3-(pyrazolo[1,5-a]pyridin-5-ylmethyl)triazolo[4,5-b]pyrazine
CID 68353953
1-[(1R)-1-Imidazo[1,2-a]pyridin-6-ylethyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazolo[4,5-b]pyrazine
CID 68353989
4-pyridin-3-yl-2-(5-pyridin-3-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridine
CID 137038557
7-[[2-(3-Fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidine
CID 11165898
7-{[2-(3-fluoropyridin-2-yl)-1H-imidazol-1-yl]methyl}-8-propyl-2-pyrrolidin-1-yl[1,2,4]triazolo[1,5-c]pyrimidine
CID 11281211
US10906905, Example 40-1
CID 134439636
3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine
CID 137039424
N-propan-2-yl-5-[3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
CID 137088455

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-3H-1,2,4-triazole;ethane;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;tris(4-methyl-2H-triazole)?
The IUPAC name of 3,5-dimethyl-3H-1,2,4-triazole;ethane;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;tris(4-methyl-2H-triazole) (CID 157095292) is 3,5-dimethyl-3H-1,2,4-triazole;ethane;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;tris(4-methyl-2H-triazole).
What is the SMILES notation for 3,5-dimethyl-3H-1,2,4-triazole;ethane;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;tris(4-methyl-2H-triazole)?
The canonical SMILES for 3,5-dimethyl-3H-1,2,4-triazole;ethane;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;tris(4-methyl-2H-triazole) is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=NC(C)N=N1.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1ccncn1.Cc1ccnnc1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1cncnc1.Cc1ncccn1.
What is the InChIKey of 3,5-dimethyl-3H-1,2,4-triazole;ethane;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;tris(4-methyl-2H-triazole)?
The InChIKey is AFDHSCJBAGYVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H7N.5C5H6N2.C4H7N3.3C3H5N3.11C2H6/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-2-6-4-7-3-5;1-5-2-3-6-4-7-5;1-5-2-3-6-7-4-5;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;1-3-5-4(2)7-6-3;3*1-3-2-4-6-5-3;11*1-2/h3*2-5H,1H3;5*2-4H,1H3;3H,1-2H3;3*2H,1H3,(H,4,5,6);11*1-2H3.
What are the key properties of 3,5-dimethyl-3H-1,2,4-triazole;ethane;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;tris(4-methyl-2H-triazole)?
3,5-dimethyl-3H-1,2,4-triazole;ethane;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;tris(4-methyl-2H-triazole) has a molecular weight of 1427.14 g/mol, XLogP of 20.94, 0 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-3H-1,2,4-triazole;ethane;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;tris(4-methyl-2H-triazole) is sourced from PubChem (CID 157095292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).