3-[3-(aminomethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C13H13N5OS — CID 63807236

IUPAC3-[3-(aminomethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2nc3ccccc3cc2CN)n[nH]c1=O
InChIInChI=1S/C13H13N5OS/c1-18-12(19)16-17-13(18)20-11-9(7-14)6-8-4-2-3-5-10(8)15-11/h2-6H,7,14H2,1H3,(H,16,19)
InChIKeyIXGVOQARUPBPRK-UHFFFAOYSA-N
MW287.35 g/mol
LogP1.27
Rot. Bonds3

About 3-[3-(aminomethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-[3-(aminomethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 63807236) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is 3-[3-(aminomethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-(aminomethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID63807236
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC Name3-[3-(aminomethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2nc3ccccc3cc2CN)n[nH]c1=O
InChIInChI=1S/C13H13N5OS/c1-18-12(19)16-17-13(18)20-11-9(7-14)6-8-4-2-3-5-10(8)15-11/h2-6H,7,14H2,1H3,(H,16,19)
InChIKeyIXGVOQARUPBPRK-UHFFFAOYSA-N
XLogP1.27
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-(aminomethyl)quinolin-2-yl]sulfanyl-4-methyl-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-[3-(aminomethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-(aminomethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 63807236) is 3-[3-(aminomethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-(aminomethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-(aminomethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2nc3ccccc3cc2CN)n[nH]c1=O.
What is the InChIKey of 3-[3-(aminomethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is IXGVOQARUPBPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-18-12(19)16-17-13(18)20-11-9(7-14)6-8-4-2-3-5-10(8)15-11/h2-6H,7,14H2,1H3,(H,16,19).
What are the key properties of 3-[3-(aminomethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[3-(aminomethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 287.35 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63807236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).