2-[5-(4-methoxyphenyl)-2H-triazol-4-yl]benzonitrile

C16H12N4O — CID 45028959

IUPAC2-[5-(4-methoxyphenyl)-2H-triazol-4-yl]benzonitrile
SMILESCOc1ccc(-c2n[nH]nc2-c2ccccc2C#N)cc1
InChIInChI=1S/C16H12N4O/c1-21-13-8-6-11(7-9-13)15-16(19-20-18-15)14-5-3-2-4-12(14)10-17/h2-9H,1H3,(H,18,19,20)
InChIKeyXWENATXDDRZWGS-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.02
Rot. Bonds3

About 2-[5-(4-methoxyphenyl)-2H-triazol-4-yl]benzonitrile

2-[5-(4-methoxyphenyl)-2H-triazol-4-yl]benzonitrile (PubChem CID 45028959) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)-2H-triazol-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-(4-methoxyphenyl)-2H-triazol-4-yl]benzonitrile
PubChem CID45028959
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name2-[5-(4-methoxyphenyl)-2H-triazol-4-yl]benzonitrile
SMILESCOc1ccc(-c2n[nH]nc2-c2ccccc2C#N)cc1
InChIInChI=1S/C16H12N4O/c1-21-13-8-6-11(7-9-13)15-16(19-20-18-15)14-5-3-2-4-12(14)10-17/h2-9H,1H3,(H,18,19,20)
InChIKeyXWENATXDDRZWGS-UHFFFAOYSA-N
XLogP3.02
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-phenoxylphenyl)-5-cyano-2H-1,2,3-triazole
CID 16216595
4-(3,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2H-triazole
CID 91938086
5-(4-Methoxyphenyl)-2H-1,2,3-triazole-4-carbonitrile
CID 5076757
4-[4-(trifluoromethoxy)phenyl]-1H-1,2,3-triazole-5-carbonitrile
CID 6418292
4-(3,4-dimethoxyphenyl)-5-cyano-2H-1,2,3-triazole
CID 44437846
4-(4-fluoro-3-phenoxylphenyl)-5-cyano-2H-1,2,3-triazole
CID 44437849
4-[5-(4-methoxyphenyl)-2H-triazol-4-yl]phenol
CID 162657424
4-(3-phenoxyphenyl)-1H-1,2,3-triazole-5-carbonitrile
CID 6411993
4,5-bis(4-methoxyphenyl)-2H-triazole
CID 24807682
4-(4-methoxyphenyl)-5-methyl-2H-triazole
CID 86096638
4-(4-methoxyphenyl)-5-phenyl-2H-triazole
CID 102244181
4-(3-fluoro-4-methoxyphenyl)-5-(3-methoxy-4,5-dimethylphenyl)-2H-triazole
CID 58066489

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxyphenyl)-2H-triazol-4-yl]benzonitrile?
The IUPAC name of 2-[5-(4-methoxyphenyl)-2H-triazol-4-yl]benzonitrile (CID 45028959) is 2-[5-(4-methoxyphenyl)-2H-triazol-4-yl]benzonitrile.
What is the SMILES notation for 2-[5-(4-methoxyphenyl)-2H-triazol-4-yl]benzonitrile?
The canonical SMILES for 2-[5-(4-methoxyphenyl)-2H-triazol-4-yl]benzonitrile is COc1ccc(-c2n[nH]nc2-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[5-(4-methoxyphenyl)-2H-triazol-4-yl]benzonitrile?
The InChIKey is XWENATXDDRZWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c1-21-13-8-6-11(7-9-13)15-16(19-20-18-15)14-5-3-2-4-12(14)10-17/h2-9H,1H3,(H,18,19,20).
What are the key properties of 2-[5-(4-methoxyphenyl)-2H-triazol-4-yl]benzonitrile?
2-[5-(4-methoxyphenyl)-2H-triazol-4-yl]benzonitrile has a molecular weight of 276.30 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxyphenyl)-2H-triazol-4-yl]benzonitrile is sourced from PubChem (CID 45028959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).