3-[1-[(3R)-pyrrolidin-3-yl]oxyisoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

C15H15N5O2 — CID 136596970

IUPAC3-[1-[(3R)-pyrrolidin-3-yl]oxyisoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2cc3ccccc3c(O[C@@H]3CCNC3)n2)[nH]1
InChIInChI=1S/C15H15N5O2/c21-15-18-13(19-20-15)12-7-9-3-1-2-4-11(9)14(17-12)22-10-5-6-16-8-10/h1-4,7,10,16H,5-6,8H2,(H2,18,19,20,21)/t10-/m1/s1
InChIKeyCIGDKUJXQPNOHV-SNVBAGLBSA-N
MW297.32 g/mol
LogP1.05
Rot. Bonds3

About 3-[1-[(3R)-pyrrolidin-3-yl]oxyisoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[1-[(3R)-pyrrolidin-3-yl]oxyisoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136596970) has the molecular formula C15H15N5O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 3-[1-[(3R)-pyrrolidin-3-yl]oxyisoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-[(3R)-pyrrolidin-3-yl]oxyisoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136596970
Molecular FormulaC15H15N5O2
Molecular Weight297.32 g/mol
Exact Mass297.12
IUPAC Name3-[1-[(3R)-pyrrolidin-3-yl]oxyisoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2cc3ccccc3c(O[C@@H]3CCNC3)n2)[nH]1
InChIInChI=1S/C15H15N5O2/c21-15-18-13(19-20-15)12-7-9-3-1-2-4-11(9)14(17-12)22-10-5-6-16-8-10/h1-4,7,10,16H,5-6,8H2,(H2,18,19,20,21)/t10-/m1/s1
InChIKeyCIGDKUJXQPNOHV-SNVBAGLBSA-N
XLogP1.05
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3R)-pyrrolidin-3-yl]oxyisoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-[(3R)-pyrrolidin-3-yl]oxyisoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136596970) is 3-[1-[(3R)-pyrrolidin-3-yl]oxyisoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-[(3R)-pyrrolidin-3-yl]oxyisoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-[(3R)-pyrrolidin-3-yl]oxyisoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(-c2cc3ccccc3c(O[C@@H]3CCNC3)n2)[nH]1.
What is the InChIKey of 3-[1-[(3R)-pyrrolidin-3-yl]oxyisoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is CIGDKUJXQPNOHV-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H15N5O2/c21-15-18-13(19-20-15)12-7-9-3-1-2-4-11(9)14(17-12)22-10-5-6-16-8-10/h1-4,7,10,16H,5-6,8H2,(H2,18,19,20,21)/t10-/m1/s1.
What are the key properties of 3-[1-[(3R)-pyrrolidin-3-yl]oxyisoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-[(3R)-pyrrolidin-3-yl]oxyisoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 297.32 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3R)-pyrrolidin-3-yl]oxyisoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136596970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).