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

C13H10N4O3S — CID 77120123

IUPAC3-[2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1Cn1nc2cnccn2c1=O
InChIInChI=1S/C13H10N4O3S/c18-12(19)2-1-9-3-6-21-10(9)8-17-13(20)16-5-4-14-7-11(16)15-17/h1-7H,8H2,(H,18,19)
InChIKeyNVTPOTXYHCKIIR-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.10
Rot. Bonds4

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

3-[2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77120123) has the molecular formula C13H10N4O3S and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-[2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77120123
Molecular FormulaC13H10N4O3S
Molecular Weight302.31 g/mol
Exact Mass302.05
IUPAC Name3-[2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1Cn1nc2cnccn2c1=O
InChIInChI=1S/C13H10N4O3S/c18-12(19)2-1-9-3-6-21-10(9)8-17-13(20)16-5-4-14-7-11(16)15-17/h1-7H,8H2,(H,18,19)
InChIKeyNVTPOTXYHCKIIR-UHFFFAOYSA-N
XLogP1.10
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]pyrazin-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]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid (CID 77120123) is 3-[2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-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]pyrazin-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]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1ccsc1Cn1nc2cnccn2c1=O.
What is the InChIKey of 3-[2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is NVTPOTXYHCKIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3S/c18-12(19)2-1-9-3-6-21-10(9)8-17-13(20)16-5-4-14-7-11(16)15-17/h1-7H,8H2,(H,18,19).
What are the key properties of 3-[2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 302.31 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77120123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).