4-(1-isoquinolin-4-yltriazol-4-yl)phenol

C17H12N4O — CID 52943617

IUPAC4-(1-isoquinolin-4-yltriazol-4-yl)phenol
SMILESOc1ccc(-c2cn(-c3cncc4ccccc34)nn2)cc1
InChIInChI=1S/C17H12N4O/c22-14-7-5-12(6-8-14)16-11-21(20-19-16)17-10-18-9-13-3-1-2-4-15(13)17/h1-11,22H
InChIKeyRSBHXNUBRAAQSU-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.19
Rot. Bonds2

About 4-(1-isoquinolin-4-yltriazol-4-yl)phenol

4-(1-isoquinolin-4-yltriazol-4-yl)phenol (PubChem CID 52943617) has the molecular formula C17H12N4O and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-(1-isoquinolin-4-yltriazol-4-yl)phenol.

Molecular Properties

Compound Name4-(1-isoquinolin-4-yltriazol-4-yl)phenol
PubChem CID52943617
Molecular FormulaC17H12N4O
Molecular Weight288.31 g/mol
Exact Mass288.10
IUPAC Name4-(1-isoquinolin-4-yltriazol-4-yl)phenol
SMILESOc1ccc(-c2cn(-c3cncc4ccccc34)nn2)cc1
InChIInChI=1S/C17H12N4O/c22-14-7-5-12(6-8-14)16-11-21(20-19-16)17-10-18-9-13-3-1-2-4-15(13)17/h1-11,22H
InChIKeyRSBHXNUBRAAQSU-UHFFFAOYSA-N
XLogP3.19
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-isoquinolin-4-yltriazol-4-yl)phenol?
The IUPAC name of 4-(1-isoquinolin-4-yltriazol-4-yl)phenol (CID 52943617) is 4-(1-isoquinolin-4-yltriazol-4-yl)phenol.
What is the SMILES notation for 4-(1-isoquinolin-4-yltriazol-4-yl)phenol?
The canonical SMILES for 4-(1-isoquinolin-4-yltriazol-4-yl)phenol is Oc1ccc(-c2cn(-c3cncc4ccccc34)nn2)cc1.
What is the InChIKey of 4-(1-isoquinolin-4-yltriazol-4-yl)phenol?
The InChIKey is RSBHXNUBRAAQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O/c22-14-7-5-12(6-8-14)16-11-21(20-19-16)17-10-18-9-13-3-1-2-4-15(13)17/h1-11,22H.
What are the key properties of 4-(1-isoquinolin-4-yltriazol-4-yl)phenol?
4-(1-isoquinolin-4-yltriazol-4-yl)phenol has a molecular weight of 288.31 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isoquinolin-4-yltriazol-4-yl)phenol is sourced from PubChem (CID 52943617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).