4-[4-(4-cyanophenyl)triazol-1-yl]-3-hydroxybenzonitrile

C16H9N5O — CID 44626716

IUPAC4-[4-(4-cyanophenyl)triazol-1-yl]-3-hydroxybenzonitrile
SMILESN#Cc1ccc(-c2cn(-c3ccc(C#N)cc3O)nn2)cc1
InChIInChI=1S/C16H9N5O/c17-8-11-1-4-13(5-2-11)14-10-21(20-19-14)15-6-3-12(9-18)7-16(15)22/h1-7,10,22H
InChIKeyDVHDNSIVXAVVRI-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.38
Rot. Bonds2

About 4-[4-(4-cyanophenyl)triazol-1-yl]-3-hydroxybenzonitrile

4-[4-(4-cyanophenyl)triazol-1-yl]-3-hydroxybenzonitrile (PubChem CID 44626716) has the molecular formula C16H9N5O and a molecular weight of 287.28 g/mol. Its IUPAC name is 4-[4-(4-cyanophenyl)triazol-1-yl]-3-hydroxybenzonitrile.

Molecular Properties

Compound Name4-[4-(4-cyanophenyl)triazol-1-yl]-3-hydroxybenzonitrile
PubChem CID44626716
Molecular FormulaC16H9N5O
Molecular Weight287.28 g/mol
Exact Mass287.08
IUPAC Name4-[4-(4-cyanophenyl)triazol-1-yl]-3-hydroxybenzonitrile
SMILESN#Cc1ccc(-c2cn(-c3ccc(C#N)cc3O)nn2)cc1
InChIInChI=1S/C16H9N5O/c17-8-11-1-4-13(5-2-11)14-10-21(20-19-14)15-6-3-12(9-18)7-16(15)22/h1-7,10,22H
InChIKeyDVHDNSIVXAVVRI-UHFFFAOYSA-N
XLogP2.38
TPSA98.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyanophenyl)triazol-1-yl]-3-hydroxybenzonitrile?
The IUPAC name of 4-[4-(4-cyanophenyl)triazol-1-yl]-3-hydroxybenzonitrile (CID 44626716) is 4-[4-(4-cyanophenyl)triazol-1-yl]-3-hydroxybenzonitrile.
What is the SMILES notation for 4-[4-(4-cyanophenyl)triazol-1-yl]-3-hydroxybenzonitrile?
The canonical SMILES for 4-[4-(4-cyanophenyl)triazol-1-yl]-3-hydroxybenzonitrile is N#Cc1ccc(-c2cn(-c3ccc(C#N)cc3O)nn2)cc1.
What is the InChIKey of 4-[4-(4-cyanophenyl)triazol-1-yl]-3-hydroxybenzonitrile?
The InChIKey is DVHDNSIVXAVVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N5O/c17-8-11-1-4-13(5-2-11)14-10-21(20-19-14)15-6-3-12(9-18)7-16(15)22/h1-7,10,22H.
What are the key properties of 4-[4-(4-cyanophenyl)triazol-1-yl]-3-hydroxybenzonitrile?
4-[4-(4-cyanophenyl)triazol-1-yl]-3-hydroxybenzonitrile has a molecular weight of 287.28 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyanophenyl)triazol-1-yl]-3-hydroxybenzonitrile is sourced from PubChem (CID 44626716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).