6-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methoxy-3-(4-methylimidazol-1-yl)pyridine

C21H22N6O — CID 91136433

IUPAC6-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methoxy-3-(4-methylimidazol-1-yl)pyridine
SMILESCOc1nc(-c2n[nH]c(Cc3cc(C)ccc3C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H22N6O/c1-13-5-6-14(2)16(9-13)10-19-24-20(26-25-19)17-7-8-18(21(23-17)28-4)27-11-15(3)22-12-27/h5-9,11-12H,10H2,1-4H3,(H,24,25,26)
InChIKeyMAWSMKWFHGNMJL-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.58
Rot. Bonds5

About 6-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methoxy-3-(4-methylimidazol-1-yl)pyridine

6-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methoxy-3-(4-methylimidazol-1-yl)pyridine (PubChem CID 91136433) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 6-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methoxy-3-(4-methylimidazol-1-yl)pyridine.

Molecular Properties

Compound Name6-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methoxy-3-(4-methylimidazol-1-yl)pyridine
PubChem CID91136433
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name6-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methoxy-3-(4-methylimidazol-1-yl)pyridine
SMILESCOc1nc(-c2n[nH]c(Cc3cc(C)ccc3C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H22N6O/c1-13-5-6-14(2)16(9-13)10-19-24-20(26-25-19)17-7-8-18(21(23-17)28-4)27-11-15(3)22-12-27/h5-9,11-12H,10H2,1-4H3,(H,24,25,26)
InChIKeyMAWSMKWFHGNMJL-UHFFFAOYSA-N
XLogP3.58
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methoxy-3-(4-methylimidazol-1-yl)pyridine?
The IUPAC name of 6-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methoxy-3-(4-methylimidazol-1-yl)pyridine (CID 91136433) is 6-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methoxy-3-(4-methylimidazol-1-yl)pyridine.
What is the SMILES notation for 6-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methoxy-3-(4-methylimidazol-1-yl)pyridine?
The canonical SMILES for 6-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methoxy-3-(4-methylimidazol-1-yl)pyridine is COc1nc(-c2n[nH]c(Cc3cc(C)ccc3C)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 6-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methoxy-3-(4-methylimidazol-1-yl)pyridine?
The InChIKey is MAWSMKWFHGNMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-13-5-6-14(2)16(9-13)10-19-24-20(26-25-19)17-7-8-18(21(23-17)28-4)27-11-15(3)22-12-27/h5-9,11-12H,10H2,1-4H3,(H,24,25,26).
What are the key properties of 6-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methoxy-3-(4-methylimidazol-1-yl)pyridine?
6-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methoxy-3-(4-methylimidazol-1-yl)pyridine has a molecular weight of 374.45 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methoxy-3-(4-methylimidazol-1-yl)pyridine is sourced from PubChem (CID 91136433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).