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

C13H16N4O3S — CID 119191173

IUPAC3-[ethyl-[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cn(Cc2cccs2)nn1
InChIInChI=1S/C13H16N4O3S/c1-2-16(6-5-12(18)19)13(20)11-9-17(15-14-11)8-10-4-3-7-21-10/h3-4,7,9H,2,5-6,8H2,1H3,(H,18,19)
InChIKeyPADOPYLQVYMYTH-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.32
Rot. Bonds7

About 3-[ethyl-[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid

3-[ethyl-[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid (PubChem CID 119191173) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-[ethyl-[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
PubChem CID119191173
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name3-[ethyl-[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cn(Cc2cccs2)nn1
InChIInChI=1S/C13H16N4O3S/c1-2-16(6-5-12(18)19)13(20)11-9-17(15-14-11)8-10-4-3-7-21-10/h3-4,7,9H,2,5-6,8H2,1H3,(H,18,19)
InChIKeyPADOPYLQVYMYTH-UHFFFAOYSA-N
XLogP1.32
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]hexanoic acid
CID 119219901
2-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
CID 119225272
3-[ethyl(thiophen-2-ylmethylcarbamoyl)amino]propanoic acid
CID 61196356
N-[3-(methylamino)propyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 119429941
2-[4-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]triazol-1-yl]acetic acid
CID 79488944
2-[4-(thiophen-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288328
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 119525513
3-[ethyl-[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
CID 79487712
N-ethyl-1-[(3-fluorophenyl)methyl]-N-(2-hydroxyethyl)triazole-4-carboxamide
CID 109468181
1-benzyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 134046136
3-[ethyl-[5-(furan-2-yl)-1,2-oxazole-3-carbonyl]amino]propanoic acid
CID 61008615
3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]-ethylamino]propanoic acid
CID 61449309

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid (CID 119191173) is 3-[ethyl-[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)c1cn(Cc2cccs2)nn1.
What is the InChIKey of 3-[ethyl-[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid?
The InChIKey is PADOPYLQVYMYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-2-16(6-5-12(18)19)13(20)11-9-17(15-14-11)8-10-4-3-7-21-10/h3-4,7,9H,2,5-6,8H2,1H3,(H,18,19).
What are the key properties of 3-[ethyl-[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid?
3-[ethyl-[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119191173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).