acetic acid;3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

C13H22N4O4S — CID 154906346

IUPACacetic acid;3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCC(=O)O.Cn1c(SCCC(=O)O)nnc1C1CCNCC1
InChIInChI=1S/C11H18N4O2S.C2H4O2/c1-15-10(8-2-5-12-6-3-8)13-14-11(15)18-7-4-9(16)17;1-2(3)4/h8,12H,2-7H2,1H3,(H,16,17);1H3,(H,3,4)
InChIKeyFRACFWNSNJLIRG-UHFFFAOYSA-N
MW330.41 g/mol
LogP0.94
Rot. Bonds5

About acetic acid;3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

acetic acid;3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (PubChem CID 154906346) has the molecular formula C13H22N4O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is acetic acid;3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Nameacetic acid;3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
PubChem CID154906346
Molecular FormulaC13H22N4O4S
Molecular Weight330.41 g/mol
Exact Mass330.14
IUPAC Nameacetic acid;3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCC(=O)O.Cn1c(SCCC(=O)O)nnc1C1CCNCC1
InChIInChI=1S/C11H18N4O2S.C2H4O2/c1-15-10(8-2-5-12-6-3-8)13-14-11(15)18-7-4-9(16)17;1-2(3)4/h8,12H,2-7H2,1H3,(H,16,17);1H3,(H,3,4)
InChIKeyFRACFWNSNJLIRG-UHFFFAOYSA-N
XLogP0.94
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

acetic acid;4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 154903952
4-[4-methyl-5-(2-phenylmethoxyethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 121497540
(5S)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]oxolan-2-one
CID 126439857
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154906774
4-[5-[[(2R)-1-ethylpyrrolidin-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 126436494
2-methyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazine;hydrochloride
CID 154904115
3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 126433718
3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperazin-1-ylpropan-1-one
CID 62545046
acetic acid;3-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
CID 154907670
N-methyl-4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine;dihydrochloride
CID 154906794
2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone;hydrochloride
CID 154904171
3-ethyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole;hydrochloride
CID 154905837

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The IUPAC name of acetic acid;3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (CID 154906346) is acetic acid;3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for acetic acid;3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for acetic acid;3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is CC(=O)O.Cn1c(SCCC(=O)O)nnc1C1CCNCC1.
What is the InChIKey of acetic acid;3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The InChIKey is FRACFWNSNJLIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S.C2H4O2/c1-15-10(8-2-5-12-6-3-8)13-14-11(15)18-7-4-9(16)17;1-2(3)4/h8,12H,2-7H2,1H3,(H,16,17);1H3,(H,3,4).
What are the key properties of acetic acid;3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
acetic acid;3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid has a molecular weight of 330.41 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 154906346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).