3-[1-(ethylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

C13H13N5O — CID 166625884

IUPAC3-[1-(ethylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCNc1nc(-c2n[nH]c(=O)[nH]2)cc2ccccc12
InChIInChI=1S/C13H13N5O/c1-2-14-11-9-6-4-3-5-8(9)7-10(15-11)12-16-13(19)18-17-12/h3-7H,2H2,1H3,(H,14,15)(H2,16,17,18,19)
InChIKeyJSVXBVAIHKLITN-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.75
Rot. Bonds3

About 3-[1-(ethylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[1-(ethylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 166625884) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-[1-(ethylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(ethylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID166625884
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name3-[1-(ethylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCNc1nc(-c2n[nH]c(=O)[nH]2)cc2ccccc12
InChIInChI=1S/C13H13N5O/c1-2-14-11-9-6-4-3-5-8(9)7-10(15-11)12-16-13(19)18-17-12/h3-7H,2H2,1H3,(H,14,15)(H2,16,17,18,19)
InChIKeyJSVXBVAIHKLITN-UHFFFAOYSA-N
XLogP1.75
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[1-(ethylamino)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

Related Compounds

3-[1-(Propan-2-ylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 166631100
3-Isoquinolin-3-yl-1,4-dihydro-1,2,4-triazol-5-one
CID 151155000
N1-(4-methylquinolin-2-yl)ethane-1,2-diamine
CID 1847837
1,2-Ethanediamine, N-2-quinolinyl-
CID 10535588
1-Ethyl-3-quinolin-2-ylurea
CID 137645382
US9801872, Example 4
CID 139208694
US9801872, Example 6
CID 139208696
US9801872, Example 8
CID 139208698
US9801872, Example 10
CID 139208700
US9801872, Example 11
CID 139208701
US9801872, Example 15
CID 139208705
N-ethyl-3-phenylisoquinolin-1-amine
CID 168157755

Frequently Asked Questions

What is the IUPAC name of 3-[1-(ethylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(ethylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 166625884) is 3-[1-(ethylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(ethylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(ethylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is CCNc1nc(-c2n[nH]c(=O)[nH]2)cc2ccccc12.
What is the InChIKey of 3-[1-(ethylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is JSVXBVAIHKLITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-2-14-11-9-6-4-3-5-8(9)7-10(15-11)12-16-13(19)18-17-12/h3-7H,2H2,1H3,(H,14,15)(H2,16,17,18,19).
What are the key properties of 3-[1-(ethylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-(ethylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 255.28 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(ethylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 166625884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).