2-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]triazol-1-yl]acetic acid

C12H12N4O3S — CID 115457459

IUPAC2-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)/C=C/c2cccs2)nn1
InChIInChI=1S/C12H12N4O3S/c17-11(4-3-10-2-1-5-20-10)13-6-9-7-16(15-14-9)8-12(18)19/h1-5,7H,6,8H2,(H,13,17)(H,18,19)/b4-3+
InChIKeyUNJBQYGEXZLAAP-ONEGZZNKSA-N
MW292.32 g/mol
LogP0.75
Rot. Bonds6

About 2-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 115457459) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID115457459
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name2-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)/C=C/c2cccs2)nn1
InChIInChI=1S/C12H12N4O3S/c17-11(4-3-10-2-1-5-20-10)13-6-9-7-16(15-14-9)8-12(18)19/h1-5,7H,6,8H2,(H,13,17)(H,18,19)/b4-3+
InChIKeyUNJBQYGEXZLAAP-ONEGZZNKSA-N
XLogP0.75
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 115457665
N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 4165696
N-[(6-methyl-2-pyridinyl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 103598251
4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]benzoic acid
CID 24698656
4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid
CID 24708663
2-[4-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457376
2-[4-(thiophen-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288328
2-[4-[[(5-bromothiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457657
2-[4-[[(1-methylpyrrole-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313829
2-[4-[(1H-pyrrole-2-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 115457672
2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698533
2-[4-[[(3-methylsulfanylthiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698719

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]triazol-1-yl]acetic acid (CID 115457459) is 2-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)/C=C/c2cccs2)nn1.
What is the InChIKey of 2-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is UNJBQYGEXZLAAP-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H12N4O3S/c17-11(4-3-10-2-1-5-20-10)13-6-9-7-16(15-14-9)8-12(18)19/h1-5,7H,6,8H2,(H,13,17)(H,18,19)/b4-3+.
What are the key properties of 2-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 292.32 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115457459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).