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

C14H11N3O3S — CID 76917909

IUPAC3-[2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1Cn1nc2ccccn2c1=O
InChIInChI=1S/C14H11N3O3S/c18-13(19)5-4-10-6-8-21-11(10)9-17-14(20)16-7-2-1-3-12(16)15-17/h1-8H,9H2,(H,18,19)
InChIKeyNTJDHVYNHRVKEF-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.70
Rot. Bonds4

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

3-[2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76917909) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 3-[2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76917909
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name3-[2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1Cn1nc2ccccn2c1=O
InChIInChI=1S/C14H11N3O3S/c18-13(19)5-4-10-6-8-21-11(10)9-17-14(20)16-7-2-1-3-12(16)15-17/h1-8H,9H2,(H,18,19)
InChIKeyNTJDHVYNHRVKEF-UHFFFAOYSA-N
XLogP1.70
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.70
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid (CID 76917909) is 3-[2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1ccsc1Cn1nc2ccccn2c1=O.
What is the InChIKey of 3-[2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is NTJDHVYNHRVKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c18-13(19)5-4-10-6-8-21-11(10)9-17-14(20)16-7-2-1-3-12(16)15-17/h1-8H,9H2,(H,18,19).
What are the key properties of 3-[2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 301.33 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76917909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).