3-isoquinolin-3-yl-1,4-dihydro-1,2,4-triazol-5-one

C11H8N4O — CID 151155000

IUPAC3-isoquinolin-3-yl-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2cc3ccccc3cn2)[nH]1
InChIInChI=1S/C11H8N4O/c16-11-13-10(14-15-11)9-5-7-3-1-2-4-8(7)6-12-9/h1-6H,(H2,13,14,15,16)
InChIKeyMZANHPSKQLIDSI-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.31
Rot. Bonds1

About 3-isoquinolin-3-yl-1,4-dihydro-1,2,4-triazol-5-one

3-isoquinolin-3-yl-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 151155000) has the molecular formula C11H8N4O and a molecular weight of 212.21 g/mol. Its IUPAC name is 3-isoquinolin-3-yl-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-isoquinolin-3-yl-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID151155000
Molecular FormulaC11H8N4O
Molecular Weight212.21 g/mol
Exact Mass212.07
IUPAC Name3-isoquinolin-3-yl-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2cc3ccccc3cn2)[nH]1
InChIInChI=1S/C11H8N4O/c16-11-13-10(14-15-11)9-5-7-3-1-2-4-8(7)6-12-9/h1-6H,(H2,13,14,15,16)
InChIKeyMZANHPSKQLIDSI-UHFFFAOYSA-N
XLogP1.31
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-3-yl-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-isoquinolin-3-yl-1,4-dihydro-1,2,4-triazol-5-one (CID 151155000) is 3-isoquinolin-3-yl-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-isoquinolin-3-yl-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-isoquinolin-3-yl-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(-c2cc3ccccc3cn2)[nH]1.
What is the InChIKey of 3-isoquinolin-3-yl-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is MZANHPSKQLIDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O/c16-11-13-10(14-15-11)9-5-7-3-1-2-4-8(7)6-12-9/h1-6H,(H2,13,14,15,16).
What are the key properties of 3-isoquinolin-3-yl-1,4-dihydro-1,2,4-triazol-5-one?
3-isoquinolin-3-yl-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 212.21 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-3-yl-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 151155000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).