2-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid

C11H12N4O3S — CID 119225272

IUPAC2-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)c1cn(Cc2cccs2)nn1)C(=O)O
InChIInChI=1S/C11H12N4O3S/c1-7(11(17)18)12-10(16)9-6-15(14-13-9)5-8-3-2-4-19-8/h2-4,6-7H,5H2,1H3,(H,12,16)(H,17,18)
InChIKeyOMGBXIVRIOWSOG-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.59
Rot. Bonds5

About 2-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid

2-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid (PubChem CID 119225272) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
PubChem CID119225272
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name2-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)c1cn(Cc2cccs2)nn1)C(=O)O
InChIInChI=1S/C11H12N4O3S/c1-7(11(17)18)12-10(16)9-6-15(14-13-9)5-8-3-2-4-19-8/h2-4,6-7H,5H2,1H3,(H,12,16)(H,17,18)
InChIKeyOMGBXIVRIOWSOG-UHFFFAOYSA-N
XLogP0.59
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 ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1-thiophen-2-ylpropan-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66288982
(2S)-2-[[1-(pyridin-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
CID 119943054
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 119525513
N-[3-(methylamino)propyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 119429941
6-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]hexanoic acid
CID 119219901
3-[ethyl-[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
CID 119191173
1-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103251827
2-[4-(thiophen-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288328
methyl 3-[(1-benzyltriazole-4-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 134033627
N-[1-(4-fluorophenyl)cyclopentyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 139004999
1-[2-(2,2-dimethylpropanoylamino)ethyl]-N-(1-thiophen-2-ylethyl)triazole-4-carboxamide
CID 45223370
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-benzyltriazole-4-carboxylate
CID 55640899

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid (CID 119225272) is 2-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid is CC(NC(=O)c1cn(Cc2cccs2)nn1)C(=O)O.
What is the InChIKey of 2-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid?
The InChIKey is OMGBXIVRIOWSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-7(11(17)18)12-10(16)9-6-15(14-13-9)5-8-3-2-4-19-8/h2-4,6-7H,5H2,1H3,(H,12,16)(H,17,18).
What are the key properties of 2-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid?
2-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid has a molecular weight of 280.31 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119225272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).