1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-2-one

C14H13N3OS — CID 829542

IUPAC1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc2cc(C)c3ccccc3n12
InChIInChI=1S/C14H13N3OS/c1-9-7-13-15-16-14(19-8-10(2)18)17(13)12-6-4-3-5-11(9)12/h3-7H,8H2,1-2H3
InChIKeyZEACGNVWPGWPDQ-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.87
Rot. Bonds3

About 1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-2-one

1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-2-one (PubChem CID 829542) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is 1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-2-one
PubChem CID829542
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc2cc(C)c3ccccc3n12
InChIInChI=1S/C14H13N3OS/c1-9-7-13-15-16-14(19-8-10(2)18)17(13)12-6-4-3-5-11(9)12/h3-7H,8H2,1-2H3
InChIKeyZEACGNVWPGWPDQ-UHFFFAOYSA-N
XLogP2.87
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-2-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 1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-2-one?
The IUPAC name of 1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-2-one (CID 829542) is 1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-2-one.
What is the SMILES notation for 1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-2-one?
The canonical SMILES for 1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-2-one is CC(=O)CSc1nnc2cc(C)c3ccccc3n12.
What is the InChIKey of 1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-2-one?
The InChIKey is ZEACGNVWPGWPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-9-7-13-15-16-14(19-8-10(2)18)17(13)12-6-4-3-5-11(9)12/h3-7H,8H2,1-2H3.
What are the key properties of 1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-2-one?
1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-2-one has a molecular weight of 271.35 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-2-one is sourced from PubChem (CID 829542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).