5-[3-(6-methoxypyridazin-3-yl)phenyl]-2H-triazole-4-carbonitrile

C14H10N6O — CID 122478071

IUPAC5-[3-(6-methoxypyridazin-3-yl)phenyl]-2H-triazole-4-carbonitrile
SMILESCOc1ccc(-c2cccc(-c3n[nH]nc3C#N)c2)nn1
InChIInChI=1S/C14H10N6O/c1-21-13-6-5-11(16-18-13)9-3-2-4-10(7-9)14-12(8-15)17-20-19-14/h2-7H,1H3,(H,17,19,20)
InChIKeyRBMGUKIQFIDGTR-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.81
Rot. Bonds3

About 5-[3-(6-methoxypyridazin-3-yl)phenyl]-2H-triazole-4-carbonitrile

5-[3-(6-methoxypyridazin-3-yl)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122478071) has the molecular formula C14H10N6O and a molecular weight of 278.28 g/mol. Its IUPAC name is 5-[3-(6-methoxypyridazin-3-yl)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(6-methoxypyridazin-3-yl)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122478071
Molecular FormulaC14H10N6O
Molecular Weight278.28 g/mol
Exact Mass278.09
IUPAC Name5-[3-(6-methoxypyridazin-3-yl)phenyl]-2H-triazole-4-carbonitrile
SMILESCOc1ccc(-c2cccc(-c3n[nH]nc3C#N)c2)nn1
InChIInChI=1S/C14H10N6O/c1-21-13-6-5-11(16-18-13)9-3-2-4-10(7-9)14-12(8-15)17-20-19-14/h2-7H,1H3,(H,17,19,20)
InChIKeyRBMGUKIQFIDGTR-UHFFFAOYSA-N
XLogP1.81
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(6-methoxypyridazin-3-yl)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(6-methoxypyridazin-3-yl)phenyl]-2H-triazole-4-carbonitrile (CID 122478071) is 5-[3-(6-methoxypyridazin-3-yl)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(6-methoxypyridazin-3-yl)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(6-methoxypyridazin-3-yl)phenyl]-2H-triazole-4-carbonitrile is COc1ccc(-c2cccc(-c3n[nH]nc3C#N)c2)nn1.
What is the InChIKey of 5-[3-(6-methoxypyridazin-3-yl)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is RBMGUKIQFIDGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6O/c1-21-13-6-5-11(16-18-13)9-3-2-4-10(7-9)14-12(8-15)17-20-19-14/h2-7H,1H3,(H,17,19,20).
What are the key properties of 5-[3-(6-methoxypyridazin-3-yl)phenyl]-2H-triazole-4-carbonitrile?
5-[3-(6-methoxypyridazin-3-yl)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 278.28 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(6-methoxypyridazin-3-yl)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).