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

C13H13N3O2S — CID 794133

IUPAC2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESC=CCn1c(SCC(=O)O)nnc1-c1ccccc1
InChIInChI=1S/C13H13N3O2S/c1-2-8-16-12(10-6-4-3-5-7-10)14-15-13(16)19-9-11(17)18/h2-7H,1,8-9H2,(H,17,18)
InChIKeyGZZCGBONHJILEF-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.31
Rot. Bonds6

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

2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 794133) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID794133
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESC=CCn1c(SCC(=O)O)nnc1-c1ccccc1
InChIInChI=1S/C13H13N3O2S/c1-2-8-16-12(10-6-4-3-5-7-10)14-15-13(16)19-9-11(17)18/h2-7H,1,8-9H2,(H,17,18)
InChIKeyGZZCGBONHJILEF-UHFFFAOYSA-N
XLogP2.31
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 794133) is 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is C=CCn1c(SCC(=O)O)nnc1-c1ccccc1.
What is the InChIKey of 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is GZZCGBONHJILEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-2-8-16-12(10-6-4-3-5-7-10)14-15-13(16)19-9-11(17)18/h2-7H,1,8-9H2,(H,17,18).
What are the key properties of 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 275.33 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 794133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).