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

C12H20N4O2S — CID 43645781

IUPAC2-[[5-(3-ethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC1CCCN(c2nnc(SCC(=O)O)n2C)C1
InChIInChI=1S/C12H20N4O2S/c1-3-9-5-4-6-16(7-9)11-13-14-12(15(11)2)19-8-10(17)18/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeySKRULBADJYIFPK-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.62
Rot. Bonds5

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

2-[[5-(3-ethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43645781) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[[5-(3-ethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-ethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43645781
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name2-[[5-(3-ethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC1CCCN(c2nnc(SCC(=O)O)n2C)C1
InChIInChI=1S/C12H20N4O2S/c1-3-9-5-4-6-16(7-9)11-13-14-12(15(11)2)19-8-10(17)18/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeySKRULBADJYIFPK-UHFFFAOYSA-N
XLogP1.62
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-ethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-ethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43645781) is 2-[[5-(3-ethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-ethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-ethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCC1CCCN(c2nnc(SCC(=O)O)n2C)C1.
What is the InChIKey of 2-[[5-(3-ethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is SKRULBADJYIFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-3-9-5-4-6-16(7-9)11-13-14-12(15(11)2)19-8-10(17)18/h9H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[[5-(3-ethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3-ethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 284.38 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-ethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43645781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).