3-[5-(1,2,4-triazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid

C10H9N3O2S — CID 76918673

IUPAC3-[5-(1,2,4-triazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(Cn2cncn2)c1
InChIInChI=1S/C10H9N3O2S/c14-10(15)2-1-8-3-9(16-5-8)4-13-7-11-6-12-13/h1-3,5-7H,4H2,(H,14,15)
InChIKeyBPKMFAJMOYGXSN-UHFFFAOYSA-N
MW235.27 g/mol
LogP1.49
Rot. Bonds4

About 3-[5-(1,2,4-triazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid

3-[5-(1,2,4-triazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918673) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is 3-[5-(1,2,4-triazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(1,2,4-triazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID76918673
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name3-[5-(1,2,4-triazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(Cn2cncn2)c1
InChIInChI=1S/C10H9N3O2S/c14-10(15)2-1-8-3-9(16-5-8)4-13-7-11-6-12-13/h1-3,5-7H,4H2,(H,14,15)
InChIKeyBPKMFAJMOYGXSN-UHFFFAOYSA-N
XLogP1.49
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,2,4-triazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(1,2,4-triazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid (CID 76918673) is 3-[5-(1,2,4-triazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(1,2,4-triazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(1,2,4-triazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1csc(Cn2cncn2)c1.
What is the InChIKey of 3-[5-(1,2,4-triazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is BPKMFAJMOYGXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c14-10(15)2-1-8-3-9(16-5-8)4-13-7-11-6-12-13/h1-3,5-7H,4H2,(H,14,15).
What are the key properties of 3-[5-(1,2,4-triazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid?
3-[5-(1,2,4-triazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 235.27 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,2,4-triazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).