5-(4-hydroxy-2,5-dimethoxyphenyl)-2H-triazole-4-carbonitrile

C11H10N4O3 — CID 170147558

IUPAC5-(4-hydroxy-2,5-dimethoxyphenyl)-2H-triazole-4-carbonitrile
SMILESCOc1cc(-c2n[nH]nc2C#N)c(OC)cc1O
InChIInChI=1S/C11H10N4O3/c1-17-9-4-8(16)10(18-2)3-6(9)11-7(5-12)13-15-14-11/h3-4,16H,1-2H3,(H,13,14,15)
InChIKeyQTXZGPYNOJCPSS-UHFFFAOYSA-N
MW246.23 g/mol
LogP1.07
Rot. Bonds3

About 5-(4-hydroxy-2,5-dimethoxyphenyl)-2H-triazole-4-carbonitrile

5-(4-hydroxy-2,5-dimethoxyphenyl)-2H-triazole-4-carbonitrile (PubChem CID 170147558) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 5-(4-hydroxy-2,5-dimethoxyphenyl)-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-hydroxy-2,5-dimethoxyphenyl)-2H-triazole-4-carbonitrile
PubChem CID170147558
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name5-(4-hydroxy-2,5-dimethoxyphenyl)-2H-triazole-4-carbonitrile
SMILESCOc1cc(-c2n[nH]nc2C#N)c(OC)cc1O
InChIInChI=1S/C11H10N4O3/c1-17-9-4-8(16)10(18-2)3-6(9)11-7(5-12)13-15-14-11/h3-4,16H,1-2H3,(H,13,14,15)
InChIKeyQTXZGPYNOJCPSS-UHFFFAOYSA-N
XLogP1.07
TPSA104.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3,5-ditert-butyl-2-methoxyphenyl)-2H-triazole-4-carbonitrile
CID 146475729
5-(5-methoxy-1H-indol-3-yl)-2H-triazole-4-carbonitrile
CID 137146928
4-(3-amino-1H-pyrazol-5-yl)-2,5-dimethoxyphenol
CID 137017080
5-methoxybenzene-1,2,4-triol
CID 20551665
5-(2,4,6-trimethylphenyl)-2H-triazole-4-carbonitrile
CID 131865449
4-(4-fluorophenyl)-5-(2,4,5-trimethoxyphenyl)-2H-triazole
CID 59430202
5-(2-chlorophenyl)-2H-triazole-4-carbonitrile
CID 82377911
5-[3-(6-methoxypyridazin-3-yl)phenyl]-2H-triazole-4-carbonitrile
CID 122478071
3-hydroxy-5-methoxypyridine-2-carbonitrile
CID 130776778
5-[3-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477715
5-[2-(3,4-diethoxyphenyl)-3H-pyrrol-5-yl]-2H-triazole-4-carbonitrile
CID 147084615
5-[5-[(E)-2-(3-fluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile
CID 122478748

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-2,5-dimethoxyphenyl)-2H-triazole-4-carbonitrile?
The IUPAC name of 5-(4-hydroxy-2,5-dimethoxyphenyl)-2H-triazole-4-carbonitrile (CID 170147558) is 5-(4-hydroxy-2,5-dimethoxyphenyl)-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-(4-hydroxy-2,5-dimethoxyphenyl)-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-(4-hydroxy-2,5-dimethoxyphenyl)-2H-triazole-4-carbonitrile is COc1cc(-c2n[nH]nc2C#N)c(OC)cc1O.
What is the InChIKey of 5-(4-hydroxy-2,5-dimethoxyphenyl)-2H-triazole-4-carbonitrile?
The InChIKey is QTXZGPYNOJCPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c1-17-9-4-8(16)10(18-2)3-6(9)11-7(5-12)13-15-14-11/h3-4,16H,1-2H3,(H,13,14,15).
What are the key properties of 5-(4-hydroxy-2,5-dimethoxyphenyl)-2H-triazole-4-carbonitrile?
5-(4-hydroxy-2,5-dimethoxyphenyl)-2H-triazole-4-carbonitrile has a molecular weight of 246.23 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-2,5-dimethoxyphenyl)-2H-triazole-4-carbonitrile is sourced from PubChem (CID 170147558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).