2-[[4-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C10H16N4O2S — CID 61221298

IUPAC2-[[4-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN1CCCC(n2cnnc2SCC(=O)O)C1
InChIInChI=1S/C10H16N4O2S/c1-13-4-2-3-8(5-13)14-7-11-12-10(14)17-6-9(15)16/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyGMNZMKFPTGYRJO-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.72
Rot. Bonds4

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

2-[[4-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 61221298) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-[[4-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID61221298
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name2-[[4-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN1CCCC(n2cnnc2SCC(=O)O)C1
InChIInChI=1S/C10H16N4O2S/c1-13-4-2-3-8(5-13)14-7-11-12-10(14)17-6-9(15)16/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyGMNZMKFPTGYRJO-UHFFFAOYSA-N
XLogP0.72
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 61221298) is 2-[[4-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CN1CCCC(n2cnnc2SCC(=O)O)C1.
What is the InChIKey of 2-[[4-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is GMNZMKFPTGYRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-13-4-2-3-8(5-13)14-7-11-12-10(14)17-6-9(15)16/h7-8H,2-6H2,1H3,(H,15,16).
What are the key properties of 2-[[4-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 256.33 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 61221298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).