2-[3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile

C19H18N4O — CID 23585770

IUPAC2-[3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(Cn2cncn2)cc(-c2ccc(O)cc2)c1
InChIInChI=1S/C19H18N4O/c1-19(2,11-20)17-8-14(10-23-13-21-12-22-23)7-16(9-17)15-3-5-18(24)6-4-15/h3-9,12-13,24H,10H2,1-2H3
InChIKeyDHQNLUPJSLAQJH-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.50
Rot. Bonds4

About 2-[3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile

2-[3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile (PubChem CID 23585770) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
PubChem CID23585770
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name2-[3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(Cn2cncn2)cc(-c2ccc(O)cc2)c1
InChIInChI=1S/C19H18N4O/c1-19(2,11-20)17-8-14(10-23-13-21-12-22-23)7-16(9-17)15-3-5-18(24)6-4-15/h3-9,12-13,24H,10H2,1-2H3
InChIKeyDHQNLUPJSLAQJH-UHFFFAOYSA-N
XLogP3.50
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile (CID 23585770) is 2-[3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1cc(Cn2cncn2)cc(-c2ccc(O)cc2)c1.
What is the InChIKey of 2-[3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile?
The InChIKey is DHQNLUPJSLAQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O/c1-19(2,11-20)17-8-14(10-23-13-21-12-22-23)7-16(9-17)15-3-5-18(24)6-4-15/h3-9,12-13,24H,10H2,1-2H3.
What are the key properties of 2-[3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile?
2-[3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile has a molecular weight of 318.38 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 23585770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).