2-[[5-(6-fluoro-2,3-dihydroindol-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C13H13FN4O2S — CID 103501289

IUPAC2-[[5-(6-fluoro-2,3-dihydroindol-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1c(SCC(=O)O)nnc1N1CCc2ccc(F)cc21
InChIInChI=1S/C13H13FN4O2S/c1-17-12(15-16-13(17)21-7-11(19)20)18-5-4-8-2-3-9(14)6-10(8)18/h2-3,6H,4-5,7H2,1H3,(H,19,20)
InChIKeyWBHKOTYNRFWETH-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.83
Rot. Bonds4

About 2-[[5-(6-fluoro-2,3-dihydroindol-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(6-fluoro-2,3-dihydroindol-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 103501289) has the molecular formula C13H13FN4O2S and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-[[5-(6-fluoro-2,3-dihydroindol-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(6-fluoro-2,3-dihydroindol-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID103501289
Molecular FormulaC13H13FN4O2S
Molecular Weight308.34 g/mol
Exact Mass308.07
IUPAC Name2-[[5-(6-fluoro-2,3-dihydroindol-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1c(SCC(=O)O)nnc1N1CCc2ccc(F)cc21
InChIInChI=1S/C13H13FN4O2S/c1-17-12(15-16-13(17)21-7-11(19)20)18-5-4-8-2-3-9(14)6-10(8)18/h2-3,6H,4-5,7H2,1H3,(H,19,20)
InChIKeyWBHKOTYNRFWETH-UHFFFAOYSA-N
XLogP1.83
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(6-fluoro-2,3-dihydroindol-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(6-fluoro-2,3-dihydroindol-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 103501289) is 2-[[5-(6-fluoro-2,3-dihydroindol-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(6-fluoro-2,3-dihydroindol-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(6-fluoro-2,3-dihydroindol-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cn1c(SCC(=O)O)nnc1N1CCc2ccc(F)cc21.
What is the InChIKey of 2-[[5-(6-fluoro-2,3-dihydroindol-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is WBHKOTYNRFWETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2S/c1-17-12(15-16-13(17)21-7-11(19)20)18-5-4-8-2-3-9(14)6-10(8)18/h2-3,6H,4-5,7H2,1H3,(H,19,20).
What are the key properties of 2-[[5-(6-fluoro-2,3-dihydroindol-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(6-fluoro-2,3-dihydroindol-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 308.34 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(6-fluoro-2,3-dihydroindol-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 103501289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).