5-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile

C15H14N6O — CID 122479642

IUPAC5-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESCc1cc(COc2cccc(-c3n[nH]nc3C#N)c2)nn1C
InChIInChI=1S/C15H14N6O/c1-10-6-12(19-21(10)2)9-22-13-5-3-4-11(7-13)15-14(8-16)17-20-18-15/h3-7H,9H2,1-2H3,(H,17,18,20)
InChIKeyRDNSRHHZYAEIBS-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.96
Rot. Bonds4

About 5-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile

5-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122479642) has the molecular formula C15H14N6O and a molecular weight of 294.32 g/mol. Its IUPAC name is 5-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122479642
Molecular FormulaC15H14N6O
Molecular Weight294.32 g/mol
Exact Mass294.12
IUPAC Name5-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESCc1cc(COc2cccc(-c3n[nH]nc3C#N)c2)nn1C
InChIInChI=1S/C15H14N6O/c1-10-6-12(19-21(10)2)9-22-13-5-3-4-11(7-13)15-14(8-16)17-20-18-15/h3-7H,9H2,1-2H3,(H,17,18,20)
InChIKeyRDNSRHHZYAEIBS-UHFFFAOYSA-N
XLogP1.96
TPSA92.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile (CID 122479642) is 5-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile is Cc1cc(COc2cccc(-c3n[nH]nc3C#N)c2)nn1C.
What is the InChIKey of 5-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is RDNSRHHZYAEIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O/c1-10-6-12(19-21(10)2)9-22-13-5-3-4-11(7-13)15-14(8-16)17-20-18-15/h3-7H,9H2,1-2H3,(H,17,18,20).
What are the key properties of 5-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
5-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 294.32 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).