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

C13H22N4O2S — CID 43645842

IUPAC2-[[5-(2-methylpiperidin-1-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1CCCCN1c1nnc(SCC(=O)O)n1C(C)C
InChIInChI=1S/C13H22N4O2S/c1-9(2)17-12(16-7-5-4-6-10(16)3)14-15-13(17)20-8-11(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)
InChIKeyACSRQJTYQCHTOC-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.41
Rot. Bonds5

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

2-[[5-(2-methylpiperidin-1-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43645842) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[[5-(2-methylpiperidin-1-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-methylpiperidin-1-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43645842
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name2-[[5-(2-methylpiperidin-1-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1CCCCN1c1nnc(SCC(=O)O)n1C(C)C
InChIInChI=1S/C13H22N4O2S/c1-9(2)17-12(16-7-5-4-6-10(16)3)14-15-13(17)20-8-11(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)
InChIKeyACSRQJTYQCHTOC-UHFFFAOYSA-N
XLogP2.41
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4-cyclopropyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 54882406
2-[[5-(7-bicyclo[4.1.0]heptanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391989
2-[[5-(oxan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391936
2-[[5-(2-methyloxolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300657
2-[[5-[cyclopentyl(ethyl)amino]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645956
2-[[5-[cyclopropyl(methyl)amino]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645994
2-[[5-(oxolan-2-ylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300628
2-[[4-(1-cyclohexylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62405251
2-[[5-(2,2-dimethylcyclopentyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107180102
2-[[4-(2,6-dimethylpiperidin-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83019266
2-[[5-(2,4-dimethylpiperidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62331825
2-[[4-propan-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392013

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylpiperidin-1-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-methylpiperidin-1-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43645842) is 2-[[5-(2-methylpiperidin-1-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-methylpiperidin-1-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-methylpiperidin-1-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC1CCCCN1c1nnc(SCC(=O)O)n1C(C)C.
What is the InChIKey of 2-[[5-(2-methylpiperidin-1-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ACSRQJTYQCHTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-9(2)17-12(16-7-5-4-6-10(16)3)14-15-13(17)20-8-11(18)19/h9-10H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 2-[[5-(2-methylpiperidin-1-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2-methylpiperidin-1-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 298.41 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylpiperidin-1-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43645842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).