4-[hydroxy-(3-methyltriazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile

C18H16N4O — CID 70134253

IUPAC4-[hydroxy-(3-methyltriazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile
SMILESCc1ccccc1-c1cc(C(O)c2cnnn2C)ccc1C#N
InChIInChI=1S/C18H16N4O/c1-12-5-3-4-6-15(12)16-9-13(7-8-14(16)10-19)18(23)17-11-20-21-22(17)2/h3-9,11,18,23H,1-2H3
InChIKeyPAAOCOKOMCUOGT-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.74
Rot. Bonds3

About 4-[hydroxy-(3-methyltriazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile

4-[hydroxy-(3-methyltriazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile (PubChem CID 70134253) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[hydroxy-(3-methyltriazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile.

Molecular Properties

Compound Name4-[hydroxy-(3-methyltriazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile
PubChem CID70134253
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name4-[hydroxy-(3-methyltriazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile
SMILESCc1ccccc1-c1cc(C(O)c2cnnn2C)ccc1C#N
InChIInChI=1S/C18H16N4O/c1-12-5-3-4-6-15(12)16-9-13(7-8-14(16)10-19)18(23)17-11-20-21-22(17)2/h3-9,11,18,23H,1-2H3
InChIKeyPAAOCOKOMCUOGT-UHFFFAOYSA-N
XLogP2.74
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(3-methyltriazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile?
The IUPAC name of 4-[hydroxy-(3-methyltriazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile (CID 70134253) is 4-[hydroxy-(3-methyltriazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile.
What is the SMILES notation for 4-[hydroxy-(3-methyltriazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile?
The canonical SMILES for 4-[hydroxy-(3-methyltriazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile is Cc1ccccc1-c1cc(C(O)c2cnnn2C)ccc1C#N.
What is the InChIKey of 4-[hydroxy-(3-methyltriazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile?
The InChIKey is PAAOCOKOMCUOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c1-12-5-3-4-6-15(12)16-9-13(7-8-14(16)10-19)18(23)17-11-20-21-22(17)2/h3-9,11,18,23H,1-2H3.
What are the key properties of 4-[hydroxy-(3-methyltriazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile?
4-[hydroxy-(3-methyltriazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile has a molecular weight of 304.35 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(3-methyltriazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile is sourced from PubChem (CID 70134253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).