1-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]triazole-4-carboxylic acid

C12H16N4O2S — CID 103251827

IUPAC1-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]triazole-4-carboxylic acid
SMILESCC(Cc1cccs1)NCCn1cc(C(=O)O)nn1
InChIInChI=1S/C12H16N4O2S/c1-9(7-10-3-2-6-19-10)13-4-5-16-8-11(12(17)18)14-15-16/h2-3,6,8-9,13H,4-5,7H2,1H3,(H,17,18)
InChIKeyZEUTXIUYMNDNMV-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.26
Rot. Bonds7

About 1-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]triazole-4-carboxylic acid

1-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 103251827) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]triazole-4-carboxylic acid
PubChem CID103251827
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name1-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]triazole-4-carboxylic acid
SMILESCC(Cc1cccs1)NCCn1cc(C(=O)O)nn1
InChIInChI=1S/C12H16N4O2S/c1-9(7-10-3-2-6-19-10)13-4-5-16-8-11(12(17)18)14-15-16/h2-3,6,8-9,13H,4-5,7H2,1H3,(H,17,18)
InChIKeyZEUTXIUYMNDNMV-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1-thiophen-2-ylpropan-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66288982
1-[2-[1-(dimethylamino)propan-2-ylamino]ethyl]triazole-4-carboxylic acid
CID 103260834
1-[2-(4-methylsulfanylbutan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103265843
1-[2-(hexan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103248347
1-[2-(1-morpholin-4-ylpropan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103247086
3-(1-thiophen-2-ylpropan-2-ylamino)propanoic acid
CID 63291768
1-[2-[1-(5-methylthiophen-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103246680
1-[2-(pentan-3-ylamino)ethyl]triazole-4-carboxylic acid
CID 103231103
1-[2-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]triazole-4-carboxylic acid
CID 103256503
1-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]ethyl]triazole-4-carboxylic acid
CID 103246248
2-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
CID 119225272
N-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]acetamide
CID 102673467

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]triazole-4-carboxylic acid (CID 103251827) is 1-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]triazole-4-carboxylic acid is CC(Cc1cccs1)NCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is ZEUTXIUYMNDNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-9(7-10-3-2-6-19-10)13-4-5-16-8-11(12(17)18)14-15-16/h2-3,6,8-9,13H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 1-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]triazole-4-carboxylic acid?
1-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103251827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).