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

C14H15N3O3S — CID 76981190

IUPAC3-[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
SMILESO=C(O)C=Cc1ccc(Cn2nc3n(c2=O)CCCC3)s1
InChIInChI=1S/C14H15N3O3S/c18-13(19)7-6-10-4-5-11(21-10)9-17-14(20)16-8-2-1-3-12(16)15-17/h4-7H,1-3,8-9H2,(H,18,19)
InChIKeyGWDRWFIXZDEWJS-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-2-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-2-yl]prop-2-enoic acid (PubChem CID 76981190) 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-2-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-2-yl]prop-2-enoic acid
PubChem CID76981190
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-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Cn2nc3n(c2=O)CCCC3)s1
InChIInChI=1S/C14H15N3O3S/c18-13(19)7-6-10-4-5-11(21-10)9-17-14(20)16-8-2-1-3-12(16)15-17/h4-7H,1-3,8-9H2,(H,18,19)
InChIKeyGWDRWFIXZDEWJS-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'}

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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-2-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-2-yl]prop-2-enoic acid (CID 76981190) is 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.
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-2-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-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(Cn2nc3n(c2=O)CCCC3)s1.
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-2-yl]prop-2-enoic acid?
The InChIKey is GWDRWFIXZDEWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c18-13(19)7-6-10-4-5-11(21-10)9-17-14(20)16-8-2-1-3-12(16)15-17/h4-7H,1-3,8-9H2,(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-2-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-2-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-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76981190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).