5-[[2-(1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylic acid

C9H8N4O3S — CID 43474723

IUPAC5-[[2-(1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylic acid
SMILESO=C(Cn1cncn1)Nc1ccc(C(=O)O)s1
InChIInChI=1S/C9H8N4O3S/c14-7(3-13-5-10-4-11-13)12-8-2-1-6(17-8)9(15)16/h1-2,4-5H,3H2,(H,12,14)(H,15,16)
InChIKeyXFFHLHYGMBCUKL-UHFFFAOYSA-N
MW252.25 g/mol
LogP0.68
Rot. Bonds4

About 5-[[2-(1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylic acid

5-[[2-(1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylic acid (PubChem CID 43474723) has the molecular formula C9H8N4O3S and a molecular weight of 252.25 g/mol. Its IUPAC name is 5-[[2-(1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylic acid
PubChem CID43474723
Molecular FormulaC9H8N4O3S
Molecular Weight252.25 g/mol
Exact Mass252.03
IUPAC Name5-[[2-(1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylic acid
SMILESO=C(Cn1cncn1)Nc1ccc(C(=O)O)s1
InChIInChI=1S/C9H8N4O3S/c14-7(3-13-5-10-4-11-13)12-8-2-1-6(17-8)9(15)16/h1-2,4-5H,3H2,(H,12,14)(H,15,16)
InChIKeyXFFHLHYGMBCUKL-UHFFFAOYSA-N
XLogP0.68
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[2-(4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylic acid
CID 43474344
5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiophene-2-carboxylic acid
CID 43648240
5-hydroxy-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]benzoic acid
CID 61405729
5-(3-pyrazol-1-ylpropanoylamino)thiophene-2-carboxylic acid
CID 43474717
3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]butanoic acid
CID 104501823
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(1,2,4-triazol-1-yl)acetamide
CID 43989144
3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanoic acid
CID 115339379
N-(6-chloro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 115683262
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,2,4-triazol-1-yl)acetamide
CID 43952342
N-[4-(azepan-1-ylmethyl)phenyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 46958365
5-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylic acid
CID 43474455
N-(3-chloro-4-hydroxyphenyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 64788698

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[2-(1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylic acid (CID 43474723) is 5-[[2-(1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[2-(1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylic acid is O=C(Cn1cncn1)Nc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[2-(1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylic acid?
The InChIKey is XFFHLHYGMBCUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3S/c14-7(3-13-5-10-4-11-13)12-8-2-1-6(17-8)9(15)16/h1-2,4-5H,3H2,(H,12,14)(H,15,16).
What are the key properties of 5-[[2-(1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylic acid?
5-[[2-(1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylic acid has a molecular weight of 252.25 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43474723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).