tris(3-methyl-4,5-diphenyl-1,2,4-triazole);ruthenium(3+)

C45H39N9Ru+3 — CID 158954413

IUPACtris(3-methyl-4,5-diphenyl-1,2,4-triazole);ruthenium(3+)
SMILESCc1nnc(-c2ccccc2)n1-c1ccccc1.Cc1nnc(-c2ccccc2)n1-c1ccccc1.Cc1nnc(-c2ccccc2)n1-c1ccccc1.[Ru+3]
InChIInChI=1S/3C15H13N3.Ru/c3*1-12-16-17-15(13-8-4-2-5-9-13)18(12)14-10-6-3-7-11-14;/h3*2-11H,1H3;/q;;;+3
InChIKeyJLVCPHBWKXCJRE-UHFFFAOYSA-N
MW806.94 g/mol
LogP9.73
Rot. Bonds6

About tris(3-methyl-4,5-diphenyl-1,2,4-triazole);ruthenium(3+)

tris(3-methyl-4,5-diphenyl-1,2,4-triazole);ruthenium(3+) (PubChem CID 158954413) has the molecular formula C45H39N9Ru+3 and a molecular weight of 806.94 g/mol. Its IUPAC name is tris(3-methyl-4,5-diphenyl-1,2,4-triazole);ruthenium(3+).

Molecular Properties

Compound Nametris(3-methyl-4,5-diphenyl-1,2,4-triazole);ruthenium(3+)
PubChem CID158954413
Molecular FormulaC45H39N9Ru+3
Molecular Weight806.94 g/mol
Exact Mass807.24
IUPAC Nametris(3-methyl-4,5-diphenyl-1,2,4-triazole);ruthenium(3+)
SMILESCc1nnc(-c2ccccc2)n1-c1ccccc1.Cc1nnc(-c2ccccc2)n1-c1ccccc1.Cc1nnc(-c2ccccc2)n1-c1ccccc1.[Ru+3]
InChIInChI=1S/3C15H13N3.Ru/c3*1-12-16-17-15(13-8-4-2-5-9-13)18(12)14-10-6-3-7-11-14;/h3*2-11H,1H3;/q;;;+3
InChIKeyJLVCPHBWKXCJRE-UHFFFAOYSA-N
XLogP9.73
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.94
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-(2-fluorophenyl)-3-methyl-5-phenyl-1,2,4-triazole
CID 50993662
3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole
CID 58390339
2-amino-5-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)phenol
CID 61360966
3-[4-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]phenyl]-4,5-diphenyl-1,2,4-triazole;3-(4-methylphenyl)-5-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole
CID 91109900
[4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]methanamine
CID 114325438
3,5-bis(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazole
CID 58609348
3-ethylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 893283
3-[4-[[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-diphenylmethyl]phenyl]-4,5-diphenyl-1,2,4-triazole
CID 59096363
5-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-10-phenylphenazine
CID 118898296
9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole
CID 59844937
3-(2,4-difluorophenyl)-5-methyl-4-phenyl-1,2,4-triazole
CID 58240274
3-(4-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole
CID 47003671

Frequently Asked Questions

What is the IUPAC name of tris(3-methyl-4,5-diphenyl-1,2,4-triazole);ruthenium(3+)?
The IUPAC name of tris(3-methyl-4,5-diphenyl-1,2,4-triazole);ruthenium(3+) (CID 158954413) is tris(3-methyl-4,5-diphenyl-1,2,4-triazole);ruthenium(3+).
What is the SMILES notation for tris(3-methyl-4,5-diphenyl-1,2,4-triazole);ruthenium(3+)?
The canonical SMILES for tris(3-methyl-4,5-diphenyl-1,2,4-triazole);ruthenium(3+) is Cc1nnc(-c2ccccc2)n1-c1ccccc1.Cc1nnc(-c2ccccc2)n1-c1ccccc1.Cc1nnc(-c2ccccc2)n1-c1ccccc1.[Ru+3].
What is the InChIKey of tris(3-methyl-4,5-diphenyl-1,2,4-triazole);ruthenium(3+)?
The InChIKey is JLVCPHBWKXCJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H13N3.Ru/c3*1-12-16-17-15(13-8-4-2-5-9-13)18(12)14-10-6-3-7-11-14;/h3*2-11H,1H3;/q;;;+3.
What are the key properties of tris(3-methyl-4,5-diphenyl-1,2,4-triazole);ruthenium(3+)?
tris(3-methyl-4,5-diphenyl-1,2,4-triazole);ruthenium(3+) has a molecular weight of 806.94 g/mol, XLogP of 9.73, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-methyl-4,5-diphenyl-1,2,4-triazole);ruthenium(3+) is sourced from PubChem (CID 158954413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).