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

C10H11N5O3S — CID 66354815

IUPAC1-[2-(thiophen-3-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(NCCn1cc(C(=O)O)nn1)Nc1ccsc1
InChIInChI=1S/C10H11N5O3S/c16-9(17)8-5-15(14-13-8)3-2-11-10(18)12-7-1-4-19-6-7/h1,4-6H,2-3H2,(H,16,17)(H2,11,12,18)
InChIKeyKFOCEEYGDGPSGP-UHFFFAOYSA-N
MW281.30 g/mol
LogP0.86
Rot. Bonds5

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

1-[2-(thiophen-3-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 66354815) has the molecular formula C10H11N5O3S and a molecular weight of 281.30 g/mol. Its IUPAC name is 1-[2-(thiophen-3-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(thiophen-3-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid
PubChem CID66354815
Molecular FormulaC10H11N5O3S
Molecular Weight281.30 g/mol
Exact Mass281.06
IUPAC Name1-[2-(thiophen-3-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(NCCn1cc(C(=O)O)nn1)Nc1ccsc1
InChIInChI=1S/C10H11N5O3S/c16-9(17)8-5-15(14-13-8)3-2-11-10(18)12-7-1-4-19-6-7/h1,4-6H,2-3H2,(H,16,17)(H2,11,12,18)
InChIKeyKFOCEEYGDGPSGP-UHFFFAOYSA-N
XLogP0.86
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(thiophen-3-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(thiophen-3-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid (CID 66354815) is 1-[2-(thiophen-3-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(thiophen-3-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(thiophen-3-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid is O=C(NCCn1cc(C(=O)O)nn1)Nc1ccsc1.
What is the InChIKey of 1-[2-(thiophen-3-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is KFOCEEYGDGPSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O3S/c16-9(17)8-5-15(14-13-8)3-2-11-10(18)12-7-1-4-19-6-7/h1,4-6H,2-3H2,(H,16,17)(H2,11,12,18).
What are the key properties of 1-[2-(thiophen-3-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid?
1-[2-(thiophen-3-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 281.30 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(thiophen-3-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66354815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).