(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

C9H9N3O2S2 — CID 100515605

IUPAC(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESC[C@@H](Sc1n[nH]c(-c2cccs2)n1)C(=O)O
InChIInChI=1S/C9H9N3O2S2/c1-5(8(13)14)16-9-10-7(11-12-9)6-3-2-4-15-6/h2-5H,1H3,(H,13,14)(H,10,11,12)/t5-/m1/s1
InChIKeyNLAFOVGDBPVUOT-RXMQYKEDSA-N
MW255.32 g/mol
LogP2.10
Rot. Bonds4

About (2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (PubChem CID 100515605) has the molecular formula C9H9N3O2S2 and a molecular weight of 255.32 g/mol. Its IUPAC name is (2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
PubChem CID100515605
Molecular FormulaC9H9N3O2S2
Molecular Weight255.32 g/mol
Exact Mass255.01
IUPAC Name(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESC[C@@H](Sc1n[nH]c(-c2cccs2)n1)C(=O)O
InChIInChI=1S/C9H9N3O2S2/c1-5(8(13)14)16-9-10-7(11-12-9)6-3-2-4-15-6/h2-5H,1H3,(H,13,14)(H,10,11,12)/t5-/m1/s1
InChIKeyNLAFOVGDBPVUOT-RXMQYKEDSA-N
XLogP2.10
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7456934
(2S)-N-methyl-N-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7857176
N-benzyl-N-methyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42968926
(2S)-N-(phenylcarbamoyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41323944
N-(2-methylsulfanylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51140075
(2S)-N-(3,5-dichlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2390270
(2R)-N-(4-acetylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9361109
(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7857194
4-[[(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
CID 7857191
(2S)-N-(3-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7456909
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40683418
(2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9361405

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (CID 100515605) is (2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is C[C@@H](Sc1n[nH]c(-c2cccs2)n1)C(=O)O.
What is the InChIKey of (2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The InChIKey is NLAFOVGDBPVUOT-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H9N3O2S2/c1-5(8(13)14)16-9-10-7(11-12-9)6-3-2-4-15-6/h2-5H,1H3,(H,13,14)(H,10,11,12)/t5-/m1/s1.
What are the key properties of (2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid has a molecular weight of 255.32 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 100515605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).