4-[2-(4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzonitrile

C17H14N4O — CID 19003613

IUPAC4-[2-(4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzonitrile
SMILESN#Cc1ccc(C(Cc2ccc(O)cc2)c2ncn[nH]2)cc1
InChIInChI=1S/C17H14N4O/c18-10-13-1-5-14(6-2-13)16(17-19-11-20-21-17)9-12-3-7-15(22)8-4-12/h1-8,11,16,22H,9H2,(H,19,20,21)
InChIKeyDGDUQHBCFBUTSO-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.76
Rot. Bonds4

About 4-[2-(4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzonitrile

4-[2-(4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzonitrile (PubChem CID 19003613) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is 4-[2-(4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzonitrile
PubChem CID19003613
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name4-[2-(4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzonitrile
SMILESN#Cc1ccc(C(Cc2ccc(O)cc2)c2ncn[nH]2)cc1
InChIInChI=1S/C17H14N4O/c18-10-13-1-5-14(6-2-13)16(17-19-11-20-21-17)9-12-3-7-15(22)8-4-12/h1-8,11,16,22H,9H2,(H,19,20,21)
InChIKeyDGDUQHBCFBUTSO-UHFFFAOYSA-N
XLogP2.76
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzonitrile?
The IUPAC name of 4-[2-(4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzonitrile (CID 19003613) is 4-[2-(4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzonitrile?
The canonical SMILES for 4-[2-(4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzonitrile is N#Cc1ccc(C(Cc2ccc(O)cc2)c2ncn[nH]2)cc1.
What is the InChIKey of 4-[2-(4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzonitrile?
The InChIKey is DGDUQHBCFBUTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O/c18-10-13-1-5-14(6-2-13)16(17-19-11-20-21-17)9-12-3-7-15(22)8-4-12/h1-8,11,16,22H,9H2,(H,19,20,21).
What are the key properties of 4-[2-(4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzonitrile?
4-[2-(4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzonitrile has a molecular weight of 290.33 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzonitrile is sourced from PubChem (CID 19003613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).