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

C11H18N4O3S — CID 55129791

IUPAC2-[[4-[(1-methylpiperidin-2-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN1CCCCC1Cn1c(SCC(=O)O)n[nH]c1=O
InChIInChI=1S/C11H18N4O3S/c1-14-5-3-2-4-8(14)6-15-10(18)12-13-11(15)19-7-9(16)17/h8H,2-7H2,1H3,(H,12,18)(H,16,17)
InChIKeyZDEYJHIUPRBJLH-UHFFFAOYSA-N
MW286.36 g/mol
LogP0.23
Rot. Bonds5

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

2-[[4-[(1-methylpiperidin-2-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 55129791) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-[[4-[(1-methylpiperidin-2-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(1-methylpiperidin-2-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID55129791
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name2-[[4-[(1-methylpiperidin-2-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN1CCCCC1Cn1c(SCC(=O)O)n[nH]c1=O
InChIInChI=1S/C11H18N4O3S/c1-14-5-3-2-4-8(14)6-15-10(18)12-13-11(15)19-7-9(16)17/h8H,2-7H2,1H3,(H,12,18)(H,16,17)
InChIKeyZDEYJHIUPRBJLH-UHFFFAOYSA-N
XLogP0.23
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[(1-methylpiperidin-2-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[4-[(1-ethylpiperidin-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896184
2-[[4-(3-cyclopentylpropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114136254
2-[[5-methyl-4-[(1-methylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106019404
3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 47096301
2-[[5-amino-4-[(1-methylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114137858
2-[[5-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79350789
2-[[4-(oxan-4-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55226060
4-butyl-3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one
CID 47096241
2-[[4-[(1-methylcyclopentyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63829253
2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102908249
4-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62898027
2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 9376273

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1-methylpiperidin-2-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(1-methylpiperidin-2-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 55129791) is 2-[[4-[(1-methylpiperidin-2-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(1-methylpiperidin-2-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(1-methylpiperidin-2-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CN1CCCCC1Cn1c(SCC(=O)O)n[nH]c1=O.
What is the InChIKey of 2-[[4-[(1-methylpiperidin-2-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZDEYJHIUPRBJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-14-5-3-2-4-8(14)6-15-10(18)12-13-11(15)19-7-9(16)17/h8H,2-7H2,1H3,(H,12,18)(H,16,17).
What are the key properties of 2-[[4-[(1-methylpiperidin-2-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(1-methylpiperidin-2-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 286.36 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1-methylpiperidin-2-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 55129791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).