3-[1-[[(3S)-1-prop-2-enylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

C18H20N6O — CID 137248163

IUPAC3-[1-[[(3S)-1-prop-2-enylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESC=CCN1CC[C@H](Nc2nc(-c3n[nH]c(=O)[nH]3)cc3ccccc23)C1
InChIInChI=1S/C18H20N6O/c1-2-8-24-9-7-13(11-24)19-16-14-6-4-3-5-12(14)10-15(20-16)17-21-18(25)23-22-17/h2-6,10,13H,1,7-9,11H2,(H,19,20)(H2,21,22,23,25)/t13-/m0/s1
InChIKeyKDLUAEKQDOWMMW-ZDUSSCGKSA-N
MW336.40 g/mol
LogP1.99
Rot. Bonds5

About 3-[1-[[(3S)-1-prop-2-enylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[1-[[(3S)-1-prop-2-enylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137248163) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 3-[1-[[(3S)-1-prop-2-enylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-[[(3S)-1-prop-2-enylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137248163
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name3-[1-[[(3S)-1-prop-2-enylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESC=CCN1CC[C@H](Nc2nc(-c3n[nH]c(=O)[nH]3)cc3ccccc23)C1
InChIInChI=1S/C18H20N6O/c1-2-8-24-9-7-13(11-24)19-16-14-6-4-3-5-12(14)10-15(20-16)17-21-18(25)23-22-17/h2-6,10,13H,1,7-9,11H2,(H,19,20)(H2,21,22,23,25)/t13-/m0/s1
InChIKeyKDLUAEKQDOWMMW-ZDUSSCGKSA-N
XLogP1.99
TPSA89.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[1-[[(3S)-1-prop-2-enylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(3S)-1-prop-2-enylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-[[(3S)-1-prop-2-enylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137248163) is 3-[1-[[(3S)-1-prop-2-enylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-[[(3S)-1-prop-2-enylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-[[(3S)-1-prop-2-enylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is C=CCN1CC[C@H](Nc2nc(-c3n[nH]c(=O)[nH]3)cc3ccccc23)C1.
What is the InChIKey of 3-[1-[[(3S)-1-prop-2-enylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is KDLUAEKQDOWMMW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N6O/c1-2-8-24-9-7-13(11-24)19-16-14-6-4-3-5-12(14)10-15(20-16)17-21-18(25)23-22-17/h2-6,10,13H,1,7-9,11H2,(H,19,20)(H2,21,22,23,25)/t13-/m0/s1.
What are the key properties of 3-[1-[[(3S)-1-prop-2-enylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-[[(3S)-1-prop-2-enylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 336.40 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(3S)-1-prop-2-enylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137248163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).