2-[[4-(2,6-dimethylpiperidin-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H20N4O2S — CID 83019266

IUPAC2-[[4-(2,6-dimethylpiperidin-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1N1C(C)CCCC1C
InChIInChI=1S/C12H20N4O2S/c1-8-5-4-6-9(2)15(8)16-10(3)13-14-12(16)19-7-11(17)18/h8-9H,4-7H2,1-3H3,(H,17,18)
InChIKeyCVLPCPAASIXPMK-UHFFFAOYSA-N
MW284.39 g/mol
LogP1.66
Rot. Bonds4

About 2-[[4-(2,6-dimethylpiperidin-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(2,6-dimethylpiperidin-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 83019266) has the molecular formula C12H20N4O2S and a molecular weight of 284.39 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethylpiperidin-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2,6-dimethylpiperidin-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID83019266
Molecular FormulaC12H20N4O2S
Molecular Weight284.39 g/mol
Exact Mass284.13
IUPAC Name2-[[4-(2,6-dimethylpiperidin-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1N1C(C)CCCC1C
InChIInChI=1S/C12H20N4O2S/c1-8-5-4-6-9(2)15(8)16-10(3)13-14-12(16)19-7-11(17)18/h8-9H,4-7H2,1-3H3,(H,17,18)
InChIKeyCVLPCPAASIXPMK-UHFFFAOYSA-N
XLogP1.66
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(2,6-dimethylpiperidin-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-cyclopropyl-4-(2,6-dimethylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83017935
2-[[4-(2,6-dimethylpiperidin-1-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83017936
2-[[4-(cyclopentylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43371224
2-[1-(2,6-dimethylpiperidin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 83025366
2-[[5-(2-methylpiperidin-1-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645842
2-[[4-cyclopropyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 54882406
2-[[5-methyl-4-[(1-methylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106019404
2-[[5-amino-4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572406
2-[(4-butan-2-yl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 43149452
N-cyclopentyl-2-[(5-methyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7566375
2-[[5-cyclobutyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300898
2-[[4-(1-cyclohexylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62405251

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-dimethylpiperidin-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2,6-dimethylpiperidin-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 83019266) is 2-[[4-(2,6-dimethylpiperidin-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2,6-dimethylpiperidin-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2,6-dimethylpiperidin-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nnc(SCC(=O)O)n1N1C(C)CCCC1C.
What is the InChIKey of 2-[[4-(2,6-dimethylpiperidin-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is CVLPCPAASIXPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-8-5-4-6-9(2)15(8)16-10(3)13-14-12(16)19-7-11(17)18/h8-9H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-[[4-(2,6-dimethylpiperidin-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2,6-dimethylpiperidin-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 284.39 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,6-dimethylpiperidin-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 83019266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).