2-[4-(2-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid

C11H12N4O3S — CID 66288756

IUPAC2-[4-(2-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)NCCc2ccsc2)nn1
InChIInChI=1S/C11H12N4O3S/c16-10(17)6-15-5-9(13-14-15)11(18)12-3-1-8-2-4-19-7-8/h2,4-5,7H,1,3,6H2,(H,12,18)(H,16,17)
InChIKeyZJZFDDJKHUDSML-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.40
Rot. Bonds6

About 2-[4-(2-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid

2-[4-(2-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid (PubChem CID 66288756) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-[4-(2-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid
PubChem CID66288756
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name2-[4-(2-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)NCCc2ccsc2)nn1
InChIInChI=1S/C11H12N4O3S/c16-10(17)6-15-5-9(13-14-15)11(18)12-3-1-8-2-4-19-7-8/h2,4-5,7H,1,3,6H2,(H,12,18)(H,16,17)
InChIKeyZJZFDDJKHUDSML-UHFFFAOYSA-N
XLogP0.40
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid (CID 66288756) is 2-[4-(2-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)NCCc2ccsc2)nn1.
What is the InChIKey of 2-[4-(2-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid?
The InChIKey is ZJZFDDJKHUDSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c16-10(17)6-15-5-9(13-14-15)11(18)12-3-1-8-2-4-19-7-8/h2,4-5,7H,1,3,6H2,(H,12,18)(H,16,17).
What are the key properties of 2-[4-(2-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid?
2-[4-(2-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid has a molecular weight of 280.31 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 66288756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).