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

C11H12N4O3S — CID 66288978

IUPAC2-[4-(1-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid
SMILESCC(NC(=O)c1cn(CC(=O)O)nn1)c1ccsc1
InChIInChI=1S/C11H12N4O3S/c1-7(8-2-3-19-6-8)12-11(18)9-4-15(14-13-9)5-10(16)17/h2-4,6-7H,5H2,1H3,(H,12,18)(H,16,17)
InChIKeyYSDNLTLJDJPOCM-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.92
Rot. Bonds5

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

2-[4-(1-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid (PubChem CID 66288978) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-[4-(1-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid
PubChem CID66288978
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name2-[4-(1-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid
SMILESCC(NC(=O)c1cn(CC(=O)O)nn1)c1ccsc1
InChIInChI=1S/C11H12N4O3S/c1-7(8-2-3-19-6-8)12-11(18)9-4-15(14-13-9)5-10(16)17/h2-4,6-7H,5H2,1H3,(H,12,18)(H,16,17)
InChIKeyYSDNLTLJDJPOCM-UHFFFAOYSA-N
XLogP0.92
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(1-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid (CID 66288978) is 2-[4-(1-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(1-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(1-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid is CC(NC(=O)c1cn(CC(=O)O)nn1)c1ccsc1.
What is the InChIKey of 2-[4-(1-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid?
The InChIKey is YSDNLTLJDJPOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-7(8-2-3-19-6-8)12-11(18)9-4-15(14-13-9)5-10(16)17/h2-4,6-7H,5H2,1H3,(H,12,18)(H,16,17).
What are the key properties of 2-[4-(1-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid?
2-[4-(1-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid has a molecular weight of 280.31 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-thiophen-3-ylethylcarbamoyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 66288978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).