3-(5-aminoquinolin-6-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C14H15N5OS — CID 62882303

IUPAC3-(5-aminoquinolin-6-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2ccc3ncccc3c2N)n[nH]c1=O
InChIInChI=1S/C14H15N5OS/c1-2-8-19-13(20)17-18-14(19)21-11-6-5-10-9(12(11)15)4-3-7-16-10/h3-7H,2,8,15H2,1H3,(H,17,20)
InChIKeyAXEYKLVKCRVJJR-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.26
Rot. Bonds4

About 3-(5-aminoquinolin-6-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-(5-aminoquinolin-6-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 62882303) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is 3-(5-aminoquinolin-6-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(5-aminoquinolin-6-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID62882303
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC Name3-(5-aminoquinolin-6-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2ccc3ncccc3c2N)n[nH]c1=O
InChIInChI=1S/C14H15N5OS/c1-2-8-19-13(20)17-18-14(19)21-11-6-5-10-9(12(11)15)4-3-7-16-10/h3-7H,2,8,15H2,1H3,(H,17,20)
InChIKeyAXEYKLVKCRVJJR-UHFFFAOYSA-N
XLogP2.26
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(5-aminoquinolin-6-yl)sulfanyl-4-propyl-1H-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-(5-aminoquinolin-6-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(5-aminoquinolin-6-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 62882303) is 3-(5-aminoquinolin-6-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(5-aminoquinolin-6-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(5-aminoquinolin-6-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2ccc3ncccc3c2N)n[nH]c1=O.
What is the InChIKey of 3-(5-aminoquinolin-6-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is AXEYKLVKCRVJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS/c1-2-8-19-13(20)17-18-14(19)21-11-6-5-10-9(12(11)15)4-3-7-16-10/h3-7H,2,8,15H2,1H3,(H,17,20).
What are the key properties of 3-(5-aminoquinolin-6-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-(5-aminoquinolin-6-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 301.38 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-aminoquinolin-6-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).