1-[2-[1-(5-methylthiophen-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid

C12H16N4O2S — CID 103246680

IUPAC1-[2-[1-(5-methylthiophen-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid
SMILESCc1ccc(C(C)NCCn2cc(C(=O)O)nn2)s1
InChIInChI=1S/C12H16N4O2S/c1-8-3-4-11(19-8)9(2)13-5-6-16-7-10(12(17)18)14-15-16/h3-4,7,9,13H,5-6H2,1-2H3,(H,17,18)
InChIKeyIJZDBZYZYNVHHB-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.70
Rot. Bonds6

About 1-[2-[1-(5-methylthiophen-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid

1-[2-[1-(5-methylthiophen-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid (PubChem CID 103246680) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-[2-[1-(5-methylthiophen-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[1-(5-methylthiophen-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid
PubChem CID103246680
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name1-[2-[1-(5-methylthiophen-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid
SMILESCc1ccc(C(C)NCCn2cc(C(=O)O)nn2)s1
InChIInChI=1S/C12H16N4O2S/c1-8-3-4-11(19-8)9(2)13-5-6-16-7-10(12(17)18)14-15-16/h3-4,7,9,13H,5-6H2,1-2H3,(H,17,18)
InChIKeyIJZDBZYZYNVHHB-UHFFFAOYSA-N
XLogP1.70
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103248670
1-[2-[1-(dimethylamino)propan-2-ylamino]ethyl]triazole-4-carboxylic acid
CID 103260834
1-[2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 103233333
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-thiophen-2-ylpropan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103251827
1-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]triazole-4-carboxylic acid
CID 103258044
1-[2-[[2-(propan-2-ylamino)acetyl]amino]ethyl]triazole-4-carboxylic acid
CID 107500149
1-[2-[3-(propan-2-ylamino)propanoylamino]ethyl]triazole-4-carboxylic acid
CID 107500250

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(5-methylthiophen-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[1-(5-methylthiophen-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid (CID 103246680) is 1-[2-[1-(5-methylthiophen-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[1-(5-methylthiophen-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[1-(5-methylthiophen-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid is Cc1ccc(C(C)NCCn2cc(C(=O)O)nn2)s1.
What is the InChIKey of 1-[2-[1-(5-methylthiophen-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid?
The InChIKey is IJZDBZYZYNVHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-8-3-4-11(19-8)9(2)13-5-6-16-7-10(12(17)18)14-15-16/h3-4,7,9,13H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 1-[2-[1-(5-methylthiophen-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid?
1-[2-[1-(5-methylthiophen-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(5-methylthiophen-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103246680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).