3-[5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid

C14H15N3O3S — CID 76981189

IUPAC3-[5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(Cn2nc3n(c2=O)CCCC3)c1
InChIInChI=1S/C14H15N3O3S/c18-13(19)5-4-10-7-11(21-9-10)8-17-14(20)16-6-2-1-3-12(16)15-17/h4-5,7,9H,1-3,6,8H2,(H,18,19)
InChIKeyYTFBZBYNTBIMHH-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.59
Rot. Bonds4

About 3-[5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76981189) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-[5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76981189
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name3-[5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(Cn2nc3n(c2=O)CCCC3)c1
InChIInChI=1S/C14H15N3O3S/c18-13(19)5-4-10-7-11(21-9-10)8-17-14(20)16-6-2-1-3-12(16)15-17/h4-5,7,9H,1-3,6,8H2,(H,18,19)
InChIKeyYTFBZBYNTBIMHH-UHFFFAOYSA-N
XLogP1.59
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid with MolForge

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Related Compounds

3-[(3-Oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylic acid
CID 55244558
(E)-3-[5-[(6-oxopyridazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 62850686
2-[[4-(3-Hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62936997
2-[[4-(4-Hydroxybut-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62936998
2-[[3-(3-Hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62937347
3-[5-[(3-Oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917908
3-[2-[(3-Oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917909
3-[5-[(3-Oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918882
3-[5-[(6-Oxopyridazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76950778
3-[5-[(3-Oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76981190
3-[2-[(3-Oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76981205
3-[5-[(3-Oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77120122

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid (CID 76981189) is 3-[5-[(3-oxo-5,6,7,8-tetrahydro-[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-[5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1csc(Cn2nc3n(c2=O)CCCC3)c1.
What is the InChIKey of 3-[5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is YTFBZBYNTBIMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c18-13(19)5-4-10-7-11(21-9-10)8-17-14(20)16-6-2-1-3-12(16)15-17/h4-5,7,9H,1-3,6,8H2,(H,18,19).
What are the key properties of 3-[5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 305.36 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76981189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).