2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C11H11N3O3S — CID 2874271

IUPAC2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC=CCn1c(SCC(=O)O)nnc1-c1ccco1
InChIInChI=1S/C11H11N3O3S/c1-2-5-14-10(8-4-3-6-17-8)12-13-11(14)18-7-9(15)16/h2-4,6H,1,5,7H2,(H,15,16)
InChIKeyNJCZCARHCJJSFY-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.90
Rot. Bonds6

About 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 2874271) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID2874271
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Name2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC=CCn1c(SCC(=O)O)nnc1-c1ccco1
InChIInChI=1S/C11H11N3O3S/c1-2-5-14-10(8-4-3-6-17-8)12-13-11(14)18-7-9(15)16/h2-4,6H,1,5,7H2,(H,15,16)
InChIKeyNJCZCARHCJJSFY-UHFFFAOYSA-N
XLogP1.90
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 2874271) is 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is C=CCn1c(SCC(=O)O)nnc1-c1ccco1.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is NJCZCARHCJJSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S/c1-2-5-14-10(8-4-3-6-17-8)12-13-11(14)18-7-9(15)16/h2-4,6H,1,5,7H2,(H,15,16).
What are the key properties of 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 265.29 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 2874271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).