3-(1H-1,2,4-triazol-5-ylamino)-2H-isoquinolin-1-one

C11H9N5O — CID 16727386

IUPAC3-(1H-1,2,4-triazol-5-ylamino)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(Nc2ncn[nH]2)cc2ccccc12
InChIInChI=1S/C11H9N5O/c17-10-8-4-2-1-3-7(8)5-9(14-10)15-11-12-6-13-16-11/h1-6H,(H3,12,13,14,15,16,17)
InChIKeyMHXLJSPEEUDWKV-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.39
Rot. Bonds2

About 3-(1H-1,2,4-triazol-5-ylamino)-2H-isoquinolin-1-one

3-(1H-1,2,4-triazol-5-ylamino)-2H-isoquinolin-1-one (PubChem CID 16727386) has the molecular formula C11H9N5O and a molecular weight of 227.23 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-ylamino)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-ylamino)-2H-isoquinolin-1-one
PubChem CID16727386
Molecular FormulaC11H9N5O
Molecular Weight227.23 g/mol
Exact Mass227.08
IUPAC Name3-(1H-1,2,4-triazol-5-ylamino)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(Nc2ncn[nH]2)cc2ccccc12
InChIInChI=1S/C11H9N5O/c17-10-8-4-2-1-3-7(8)5-9(14-10)15-11-12-6-13-16-11/h1-6H,(H3,12,13,14,15,16,17)
InChIKeyMHXLJSPEEUDWKV-UHFFFAOYSA-N
XLogP1.39
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-ylamino)-2H-isoquinolin-1-one?
The IUPAC name of 3-(1H-1,2,4-triazol-5-ylamino)-2H-isoquinolin-1-one (CID 16727386) is 3-(1H-1,2,4-triazol-5-ylamino)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-ylamino)-2H-isoquinolin-1-one?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-ylamino)-2H-isoquinolin-1-one is O=c1[nH]c(Nc2ncn[nH]2)cc2ccccc12.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-ylamino)-2H-isoquinolin-1-one?
The InChIKey is MHXLJSPEEUDWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O/c17-10-8-4-2-1-3-7(8)5-9(14-10)15-11-12-6-13-16-11/h1-6H,(H3,12,13,14,15,16,17).
What are the key properties of 3-(1H-1,2,4-triazol-5-ylamino)-2H-isoquinolin-1-one?
3-(1H-1,2,4-triazol-5-ylamino)-2H-isoquinolin-1-one has a molecular weight of 227.23 g/mol, XLogP of 1.39, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-ylamino)-2H-isoquinolin-1-one is sourced from PubChem (CID 16727386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).