5-(3-methoxyphenyl)-1-(4-methoxyphenyl)triazole-4-carbonitrile

C17H14N4O2 — CID 73333090

IUPAC5-(3-methoxyphenyl)-1-(4-methoxyphenyl)triazole-4-carbonitrile
SMILESCOc1ccc(-n2nnc(C#N)c2-c2cccc(OC)c2)cc1
InChIInChI=1S/C17H14N4O2/c1-22-14-8-6-13(7-9-14)21-17(16(11-18)19-20-21)12-4-3-5-15(10-12)23-2/h3-10H,1-2H3
InChIKeyLDAGHTYWGJDFRH-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.82
Rot. Bonds4

About 5-(3-methoxyphenyl)-1-(4-methoxyphenyl)triazole-4-carbonitrile

5-(3-methoxyphenyl)-1-(4-methoxyphenyl)triazole-4-carbonitrile (PubChem CID 73333090) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-1-(4-methoxyphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-1-(4-methoxyphenyl)triazole-4-carbonitrile
PubChem CID73333090
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name5-(3-methoxyphenyl)-1-(4-methoxyphenyl)triazole-4-carbonitrile
SMILESCOc1ccc(-n2nnc(C#N)c2-c2cccc(OC)c2)cc1
InChIInChI=1S/C17H14N4O2/c1-22-14-8-6-13(7-9-14)21-17(16(11-18)19-20-21)12-4-3-5-15(10-12)23-2/h3-10H,1-2H3
InChIKeyLDAGHTYWGJDFRH-UHFFFAOYSA-N
XLogP2.82
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-1-(4-methoxyphenyl)triazole-4-carbonitrile?
The IUPAC name of 5-(3-methoxyphenyl)-1-(4-methoxyphenyl)triazole-4-carbonitrile (CID 73333090) is 5-(3-methoxyphenyl)-1-(4-methoxyphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-(3-methoxyphenyl)-1-(4-methoxyphenyl)triazole-4-carbonitrile?
The canonical SMILES for 5-(3-methoxyphenyl)-1-(4-methoxyphenyl)triazole-4-carbonitrile is COc1ccc(-n2nnc(C#N)c2-c2cccc(OC)c2)cc1.
What is the InChIKey of 5-(3-methoxyphenyl)-1-(4-methoxyphenyl)triazole-4-carbonitrile?
The InChIKey is LDAGHTYWGJDFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-22-14-8-6-13(7-9-14)21-17(16(11-18)19-20-21)12-4-3-5-15(10-12)23-2/h3-10H,1-2H3.
What are the key properties of 5-(3-methoxyphenyl)-1-(4-methoxyphenyl)triazole-4-carbonitrile?
5-(3-methoxyphenyl)-1-(4-methoxyphenyl)triazole-4-carbonitrile has a molecular weight of 306.33 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-1-(4-methoxyphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 73333090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).