1-(7-hydroxyisoquinolin-1-yl)-1,2,4-triazole-3-carbonitrile

C12H7N5O — CID 106542394

IUPAC1-(7-hydroxyisoquinolin-1-yl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2nccc3ccc(O)cc23)n1
InChIInChI=1S/C12H7N5O/c13-6-11-15-7-17(16-11)12-10-5-9(18)2-1-8(10)3-4-14-12/h1-5,7,18H
InChIKeyKTJKZLGMQAJVSM-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.39
Rot. Bonds1

About 1-(7-hydroxyisoquinolin-1-yl)-1,2,4-triazole-3-carbonitrile

1-(7-hydroxyisoquinolin-1-yl)-1,2,4-triazole-3-carbonitrile (PubChem CID 106542394) has the molecular formula C12H7N5O and a molecular weight of 237.22 g/mol. Its IUPAC name is 1-(7-hydroxyisoquinolin-1-yl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(7-hydroxyisoquinolin-1-yl)-1,2,4-triazole-3-carbonitrile
PubChem CID106542394
Molecular FormulaC12H7N5O
Molecular Weight237.22 g/mol
Exact Mass237.07
IUPAC Name1-(7-hydroxyisoquinolin-1-yl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2nccc3ccc(O)cc23)n1
InChIInChI=1S/C12H7N5O/c13-6-11-15-7-17(16-11)12-10-5-9(18)2-1-8(10)3-4-14-12/h1-5,7,18H
InChIKeyKTJKZLGMQAJVSM-UHFFFAOYSA-N
XLogP1.39
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(7-hydroxyisoquinolin-1-yl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(7-hydroxyisoquinolin-1-yl)-1,2,4-triazole-3-carbonitrile (CID 106542394) is 1-(7-hydroxyisoquinolin-1-yl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(7-hydroxyisoquinolin-1-yl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(7-hydroxyisoquinolin-1-yl)-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(-c2nccc3ccc(O)cc23)n1.
What is the InChIKey of 1-(7-hydroxyisoquinolin-1-yl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is KTJKZLGMQAJVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O/c13-6-11-15-7-17(16-11)12-10-5-9(18)2-1-8(10)3-4-14-12/h1-5,7,18H.
What are the key properties of 1-(7-hydroxyisoquinolin-1-yl)-1,2,4-triazole-3-carbonitrile?
1-(7-hydroxyisoquinolin-1-yl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 237.22 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-hydroxyisoquinolin-1-yl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 106542394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).