3-hydroxy-4-(triazol-2-yl)benzonitrile

C9H6N4O — CID 131480781

IUPAC3-hydroxy-4-(triazol-2-yl)benzonitrile
SMILESN#Cc1ccc(-n2nccn2)c(O)c1
InChIInChI=1S/C9H6N4O/c10-6-7-1-2-8(9(14)5-7)13-11-3-4-12-13/h1-5,14H
InChIKeyYKTVBARBRROMDB-UHFFFAOYSA-N
MW186.17 g/mol
LogP0.84
Rot. Bonds1

About 3-hydroxy-4-(triazol-2-yl)benzonitrile

3-hydroxy-4-(triazol-2-yl)benzonitrile (PubChem CID 131480781) has the molecular formula C9H6N4O and a molecular weight of 186.17 g/mol. Its IUPAC name is 3-hydroxy-4-(triazol-2-yl)benzonitrile.

Molecular Properties

Compound Name3-hydroxy-4-(triazol-2-yl)benzonitrile
PubChem CID131480781
Molecular FormulaC9H6N4O
Molecular Weight186.17 g/mol
Exact Mass186.05
IUPAC Name3-hydroxy-4-(triazol-2-yl)benzonitrile
SMILESN#Cc1ccc(-n2nccn2)c(O)c1
InChIInChI=1S/C9H6N4O/c10-6-7-1-2-8(9(14)5-7)13-11-3-4-12-13/h1-5,14H
InChIKeyYKTVBARBRROMDB-UHFFFAOYSA-N
XLogP0.84
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(triazol-2-yl)benzonitrile?
The IUPAC name of 3-hydroxy-4-(triazol-2-yl)benzonitrile (CID 131480781) is 3-hydroxy-4-(triazol-2-yl)benzonitrile.
What is the SMILES notation for 3-hydroxy-4-(triazol-2-yl)benzonitrile?
The canonical SMILES for 3-hydroxy-4-(triazol-2-yl)benzonitrile is N#Cc1ccc(-n2nccn2)c(O)c1.
What is the InChIKey of 3-hydroxy-4-(triazol-2-yl)benzonitrile?
The InChIKey is YKTVBARBRROMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O/c10-6-7-1-2-8(9(14)5-7)13-11-3-4-12-13/h1-5,14H.
What are the key properties of 3-hydroxy-4-(triazol-2-yl)benzonitrile?
3-hydroxy-4-(triazol-2-yl)benzonitrile has a molecular weight of 186.17 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(triazol-2-yl)benzonitrile is sourced from PubChem (CID 131480781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).