1-[2-oxo-2-(thiophen-3-ylmethylamino)ethyl]triazole-4-carboxylic acid

C10H10N4O3S — CID 66291009

IUPAC1-[2-oxo-2-(thiophen-3-ylmethylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)NCc1ccsc1
InChIInChI=1S/C10H10N4O3S/c15-9(11-3-7-1-2-18-6-7)5-14-4-8(10(16)17)12-13-14/h1-2,4,6H,3,5H2,(H,11,15)(H,16,17)
InChIKeyMDBMIQFBBAQDOH-UHFFFAOYSA-N
MW266.28 g/mol
LogP0.35
Rot. Bonds5

About 1-[2-oxo-2-(thiophen-3-ylmethylamino)ethyl]triazole-4-carboxylic acid

1-[2-oxo-2-(thiophen-3-ylmethylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 66291009) has the molecular formula C10H10N4O3S and a molecular weight of 266.28 g/mol. Its IUPAC name is 1-[2-oxo-2-(thiophen-3-ylmethylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(thiophen-3-ylmethylamino)ethyl]triazole-4-carboxylic acid
PubChem CID66291009
Molecular FormulaC10H10N4O3S
Molecular Weight266.28 g/mol
Exact Mass266.05
IUPAC Name1-[2-oxo-2-(thiophen-3-ylmethylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)NCc1ccsc1
InChIInChI=1S/C10H10N4O3S/c15-9(11-3-7-1-2-18-6-7)5-14-4-8(10(16)17)12-13-14/h1-2,4,6H,3,5H2,(H,11,15)(H,16,17)
InChIKeyMDBMIQFBBAQDOH-UHFFFAOYSA-N
XLogP0.35
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(diethylamino)-2-oxoethyl]-N-(3-thienylmethyl)-1H-1,2,3-triazole-4-carboxamide
CID 42404427
2-[4-[[4-(Trifluoromethyl)thiophen-3-yl]methylcarbamoyl]triazol-1-yl]acetic acid
CID 146142602
1-[2-(4-Oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carboxylic acid
CID 29082402
1-[2-[Methyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
CID 43528373
1-methyl-N-(2-(4-(thiophene-3-carbonyl)piperazin-1-yl)ethyl)-1H-1,2,3-triazole-4-carboxamide
CID 49669681
N-[2-[4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]ethyl]thiophene-3-carboxamide
CID 49723049
1-[2-[(5-Bromothiophen-3-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid
CID 54982492
2-[4-(hydroxymethyl)triazol-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 55066699
1-[2-[Cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
CID 61434870
5-Methyl-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 62055923
1-[2-[Methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 62058931
1-[2-[(2-Methyl-1-thiophen-2-ylpropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 62059114

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(thiophen-3-ylmethylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(thiophen-3-ylmethylamino)ethyl]triazole-4-carboxylic acid (CID 66291009) is 1-[2-oxo-2-(thiophen-3-ylmethylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(thiophen-3-ylmethylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(thiophen-3-ylmethylamino)ethyl]triazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)nn1)NCc1ccsc1.
What is the InChIKey of 1-[2-oxo-2-(thiophen-3-ylmethylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is MDBMIQFBBAQDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3S/c15-9(11-3-7-1-2-18-6-7)5-14-4-8(10(16)17)12-13-14/h1-2,4,6H,3,5H2,(H,11,15)(H,16,17).
What are the key properties of 1-[2-oxo-2-(thiophen-3-ylmethylamino)ethyl]triazole-4-carboxylic acid?
1-[2-oxo-2-(thiophen-3-ylmethylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 266.28 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(thiophen-3-ylmethylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66291009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).