5-amino-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

C16H15N5OS — CID 69455856

IUPAC5-amino-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCNCc1cc(-c2ccc3c(N)cc4n[nH]c(=O)n4c3c2)cs1
InChIInChI=1S/C16H15N5OS/c1-18-7-11-4-10(8-23-11)9-2-3-12-13(17)6-15-19-20-16(22)21(15)14(12)5-9/h2-6,8,18H,7,17H2,1H3,(H,20,22)
InChIKeyBTOFBNDATQTFJU-UHFFFAOYSA-N
MW325.40 g/mol
LogP2.21
Rot. Bonds3

About 5-amino-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

5-amino-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 69455856) has the molecular formula C16H15N5OS and a molecular weight of 325.40 g/mol. Its IUPAC name is 5-amino-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name5-amino-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID69455856
Molecular FormulaC16H15N5OS
Molecular Weight325.40 g/mol
Exact Mass325.10
IUPAC Name5-amino-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCNCc1cc(-c2ccc3c(N)cc4n[nH]c(=O)n4c3c2)cs1
InChIInChI=1S/C16H15N5OS/c1-18-7-11-4-10(8-23-11)9-2-3-12-13(17)6-15-19-20-16(22)21(15)14(12)5-9/h2-6,8,18H,7,17H2,1H3,(H,20,22)
InChIKeyBTOFBNDATQTFJU-UHFFFAOYSA-N
XLogP2.21
TPSA88.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-amino-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one with MolForge

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Related Compounds

5-amino-8-thiophen-2-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 57345537
5-amino-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69452237
5-methyl-8-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
CID 10266513
5-methyl-8-(thiophen-2-yl)-[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
CID 49865545
5-(methoxymethyl)-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 58902644
N-[2-(methylamino)ethyl]-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
CID 69452405
5-(3-aminoazetidine-1-carbonyl)-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69453492
1-oxo-N-[(3S)-piperidin-3-yl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
CID 69453501
N-[2-(dimethylamino)ethyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
CID 69453775
N-[2-(dimethylamino)ethyl]-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
CID 69454063
5-amino-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69454764
3-(dimethylamino)-N-(1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-5-yl)propanamide
CID 69456743

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 5-amino-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 69455856) is 5-amino-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 5-amino-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 5-amino-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is CNCc1cc(-c2ccc3c(N)cc4n[nH]c(=O)n4c3c2)cs1.
What is the InChIKey of 5-amino-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is BTOFBNDATQTFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS/c1-18-7-11-4-10(8-23-11)9-2-3-12-13(17)6-15-19-20-16(22)21(15)14(12)5-9/h2-6,8,18H,7,17H2,1H3,(H,20,22).
What are the key properties of 5-amino-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
5-amino-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 325.40 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 69455856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).