5-methyl-4-[[3-(triazol-1-yl)propylamino]methyl]thiophene-2-carboxylic acid

C12H16N4O2S — CID 103262990

IUPAC5-methyl-4-[[3-(triazol-1-yl)propylamino]methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNCCCn1ccnn1
InChIInChI=1S/C12H16N4O2S/c1-9-10(7-11(19-9)12(17)18)8-13-3-2-5-16-6-4-14-15-16/h4,6-7,13H,2-3,5,8H2,1H3,(H,17,18)
InChIKeyJVEPEYBLEOZSOE-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.53
Rot. Bonds7

About 5-methyl-4-[[3-(triazol-1-yl)propylamino]methyl]thiophene-2-carboxylic acid

5-methyl-4-[[3-(triazol-1-yl)propylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 103262990) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 5-methyl-4-[[3-(triazol-1-yl)propylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[3-(triazol-1-yl)propylamino]methyl]thiophene-2-carboxylic acid
PubChem CID103262990
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name5-methyl-4-[[3-(triazol-1-yl)propylamino]methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNCCCn1ccnn1
InChIInChI=1S/C12H16N4O2S/c1-9-10(7-11(19-9)12(17)18)8-13-3-2-5-16-6-4-14-15-16/h4,6-7,13H,2-3,5,8H2,1H3,(H,17,18)
InChIKeyJVEPEYBLEOZSOE-UHFFFAOYSA-N
XLogP1.53
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-[(3-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103265008
5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]thiophene-2-carboxylic acid
CID 114139279
4-[[2-(carbamoylamino)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103262458
4-[[3-(triazol-1-yl)propylamino]methyl]benzene-1,2,3-triol
CID 107731008
(2R)-1-[3-(triazol-1-yl)propylamino]propan-2-ol
CID 106932503
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
4-amino-5-methyl-N-[2-(triazol-1-yl)ethyl]thiophene-2-carboxamide
CID 113412359
4-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114133038
4-fluoro-3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid
CID 107453283
N-(3-methylbutan-2-yl)-2-[3-(triazol-1-yl)propylamino]acetamide
CID 113412705
2-[2-oxo-2-[3-(triazol-1-yl)propylamino]ethyl]benzoic acid
CID 104601773
5-[2-(triazol-1-yl)ethylsulfamoyl]thiophene-2-carboxylic acid
CID 113412441

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[3-(triazol-1-yl)propylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[3-(triazol-1-yl)propylamino]methyl]thiophene-2-carboxylic acid (CID 103262990) is 5-methyl-4-[[3-(triazol-1-yl)propylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[3-(triazol-1-yl)propylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[3-(triazol-1-yl)propylamino]methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CNCCCn1ccnn1.
What is the InChIKey of 5-methyl-4-[[3-(triazol-1-yl)propylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is JVEPEYBLEOZSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-9-10(7-11(19-9)12(17)18)8-13-3-2-5-16-6-4-14-15-16/h4,6-7,13H,2-3,5,8H2,1H3,(H,17,18).
What are the key properties of 5-methyl-4-[[3-(triazol-1-yl)propylamino]methyl]thiophene-2-carboxylic acid?
5-methyl-4-[[3-(triazol-1-yl)propylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[3-(triazol-1-yl)propylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103262990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).