2-[4-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]triazol-1-yl]acetic acid

C12H14N4O3S2 — CID 115457665

IUPAC2-[4-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)CSCc2cccs2)nn1
InChIInChI=1S/C12H14N4O3S2/c17-11(8-20-7-10-2-1-3-21-10)13-4-9-5-16(15-14-9)6-12(18)19/h1-3,5H,4,6-8H2,(H,13,17)(H,18,19)
InChIKeyADVBRIPFKKADPL-UHFFFAOYSA-N
MW326.40 g/mol
LogP0.97
Rot. Bonds8

About 2-[4-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 115457665) has the molecular formula C12H14N4O3S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[4-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID115457665
Molecular FormulaC12H14N4O3S2
Molecular Weight326.40 g/mol
Exact Mass326.05
IUPAC Name2-[4-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)CSCc2cccs2)nn1
InChIInChI=1S/C12H14N4O3S2/c17-11(8-20-7-10-2-1-3-21-10)13-4-9-5-16(15-14-9)6-12(18)19/h1-3,5H,4,6-8H2,(H,13,17)(H,18,19)
InChIKeyADVBRIPFKKADPL-UHFFFAOYSA-N
XLogP0.97
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698338
2-[4-[(3-phenylsulfanylpropanoylamino)methyl]triazol-1-yl]acetic acid
CID 120698198
2-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]triazol-1-yl]acetic acid
CID 115457459
2-[4-(thiophen-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288328
2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457541
4-methyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63629831
2-(thiophen-2-ylmethylsulfanyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54885294
2-[4-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457376
2-[4-[[(3-methylsulfanylthiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698719
N-methyl-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 60645758
2-hydroxy-2-methyl-3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid
CID 66171992
2-[4-[[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698499

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]triazol-1-yl]acetic acid (CID 115457665) is 2-[4-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)CSCc2cccs2)nn1.
What is the InChIKey of 2-[4-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is ADVBRIPFKKADPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S2/c17-11(8-20-7-10-2-1-3-21-10)13-4-9-5-16(15-14-9)6-12(18)19/h1-3,5H,4,6-8H2,(H,13,17)(H,18,19).
What are the key properties of 2-[4-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 326.40 g/mol, XLogP of 0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115457665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).