3-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid

C14H11N3O2S2 — CID 76950775

IUPAC3-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CSc2nnc3ccccn23)c1
InChIInChI=1S/C14H11N3O2S2/c18-13(19)5-4-10-7-11(20-8-10)9-21-14-16-15-12-3-1-2-6-17(12)14/h1-8H,9H2,(H,18,19)
InChIKeyPIGSJAOXPJQMQS-UHFFFAOYSA-N
MW317.40 g/mol
LogP3.18
Rot. Bonds5

About 3-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid

3-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 76950775) has the molecular formula C14H11N3O2S2 and a molecular weight of 317.40 g/mol. Its IUPAC name is 3-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID76950775
Molecular FormulaC14H11N3O2S2
Molecular Weight317.40 g/mol
Exact Mass317.03
IUPAC Name3-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CSc2nnc3ccccn23)c1
InChIInChI=1S/C14H11N3O2S2/c18-13(19)5-4-10-7-11(20-8-10)9-21-14-16-15-12-3-1-2-6-17(12)14/h1-8H,9H2,(H,18,19)
InChIKeyPIGSJAOXPJQMQS-UHFFFAOYSA-N
XLogP3.18
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(phenylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76919008
4-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]but-3-yn-1-ol
CID 62850007
(E)-3-[5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 107786483
3-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 76938701
(E)-3-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 106924535
(E)-3-[5-[(2-methylfuran-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 114000904
3-[5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 77004764
3-[5-[(4-methoxyphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 76919013
N-benzyl-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7889037
3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76919025
3-[5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76996239
1-phenothiazin-10-yl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 2622850

Frequently Asked Questions

What is the IUPAC name of 3-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid (CID 76950775) is 3-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1csc(CSc2nnc3ccccn23)c1.
What is the InChIKey of 3-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is PIGSJAOXPJQMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S2/c18-13(19)5-4-10-7-11(20-8-10)9-21-14-16-15-12-3-1-2-6-17(12)14/h1-8H,9H2,(H,18,19).
What are the key properties of 3-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid?
3-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 317.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76950775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).