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

C12H13N3O2S2 — CID 2147116

IUPAC3-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESC=CCn1c(SCCC(=O)O)nnc1-c1cccs1
InChIInChI=1S/C12H13N3O2S2/c1-2-6-15-11(9-4-3-7-18-9)13-14-12(15)19-8-5-10(16)17/h2-4,7H,1,5-6,8H2,(H,16,17)
InChIKeyHAMSTRAHMJNVOQ-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.76
Rot. Bonds7

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

3-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (PubChem CID 2147116) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 3-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
PubChem CID2147116
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Name3-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESC=CCn1c(SCCC(=O)O)nnc1-c1cccs1
InChIInChI=1S/C12H13N3O2S2/c1-2-6-15-11(9-4-3-7-18-9)13-14-12(15)19-8-5-10(16)17/h2-4,7H,1,5-6,8H2,(H,16,17)
InChIKeyHAMSTRAHMJNVOQ-UHFFFAOYSA-N
XLogP2.76
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid with MolForge

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Related Compounds

4H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-(2-thienyl)-
CID 611089
4H-1,2,4-Triazole, 4-methyl-3-(methylsulfinyl)-5-(2-thienyl)-
CID 3088001
4H-1,2,4-Triazole, 4-methyl-3-(methylsulfonyl)-5-(2-thienyl)-
CID 3088003
[4-(3-Methoxy-propyl)-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid cyclohexyl ester
CID 644522
3,3-dimethyl-1-{[4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one
CID 662570
(4-Allyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 699981
1-[2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 2633806
2-(4-Methyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 860474
6-Methyl-3-(2-thienyl)-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 2974247
{[5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 2816985
2-{[4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 3871412
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2450517

Frequently Asked Questions

What is the IUPAC name of 3-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (CID 2147116) is 3-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is C=CCn1c(SCCC(=O)O)nnc1-c1cccs1.
What is the InChIKey of 3-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The InChIKey is HAMSTRAHMJNVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-2-6-15-11(9-4-3-7-18-9)13-14-12(15)19-8-5-10(16)17/h2-4,7H,1,5-6,8H2,(H,16,17).
What are the key properties of 3-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
3-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid has a molecular weight of 295.39 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 2147116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).