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

C12H20N4O3S — CID 62896184

IUPAC2-[[4-[(1-ethylpiperidin-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCN1CCC(Cn2c(SCC(=O)O)n[nH]c2=O)CC1
InChIInChI=1S/C12H20N4O3S/c1-2-15-5-3-9(4-6-15)7-16-11(19)13-14-12(16)20-8-10(17)18/h9H,2-8H2,1H3,(H,13,19)(H,17,18)
InChIKeyJBGWUHKUESPOKH-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.48
Rot. Bonds6

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

2-[[4-[(1-ethylpiperidin-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 62896184) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[[4-[(1-ethylpiperidin-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(1-ethylpiperidin-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID62896184
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name2-[[4-[(1-ethylpiperidin-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCN1CCC(Cn2c(SCC(=O)O)n[nH]c2=O)CC1
InChIInChI=1S/C12H20N4O3S/c1-2-15-5-3-9(4-6-15)7-16-11(19)13-14-12(16)20-8-10(17)18/h9H,2-8H2,1H3,(H,13,19)(H,17,18)
InChIKeyJBGWUHKUESPOKH-UHFFFAOYSA-N
XLogP0.48
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1-ethylpiperidin-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(1-ethylpiperidin-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 62896184) is 2-[[4-[(1-ethylpiperidin-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(1-ethylpiperidin-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(1-ethylpiperidin-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCN1CCC(Cn2c(SCC(=O)O)n[nH]c2=O)CC1.
What is the InChIKey of 2-[[4-[(1-ethylpiperidin-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is JBGWUHKUESPOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-2-15-5-3-9(4-6-15)7-16-11(19)13-14-12(16)20-8-10(17)18/h9H,2-8H2,1H3,(H,13,19)(H,17,18).
What are the key properties of 2-[[4-[(1-ethylpiperidin-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(1-ethylpiperidin-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 300.38 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1-ethylpiperidin-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62896184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).