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

C10H16N4O2S — CID 43645927

IUPAC2-[(4-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCn1c(SCC(=O)O)nnc1N1CCCCC1
InChIInChI=1S/C10H16N4O2S/c1-13-9(14-5-3-2-4-6-14)11-12-10(13)17-7-8(15)16/h2-7H2,1H3,(H,15,16)
InChIKeyRTXGHAAVFQAFJQ-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.98
Rot. Bonds4

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

2-[(4-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 43645927) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-[(4-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID43645927
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name2-[(4-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCn1c(SCC(=O)O)nnc1N1CCCCC1
InChIInChI=1S/C10H16N4O2S/c1-13-9(14-5-3-2-4-6-14)11-12-10(13)17-7-8(15)16/h2-7H2,1H3,(H,15,16)
InChIKeyRTXGHAAVFQAFJQ-UHFFFAOYSA-N
XLogP0.98
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-[[4-methyl-5-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645849
2-[[5-(4,4-diethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63159326
2-[[4-methyl-5-(1-oxo-1,4-thiazinan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 54977069
2-[[5-(3-ethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645781
2-[[5-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63165034
2-[[5-(2,2-dimethylpyrrolidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63217818
2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4770804
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetic acid
CID 16781444
2-[[5-[(1S)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393003
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 43411562
2-[[5-(6-fluoro-2,3-dihydroindol-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103501289
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid
CID 58638255

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 43645927) is 2-[(4-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is Cn1c(SCC(=O)O)nnc1N1CCCCC1.
What is the InChIKey of 2-[(4-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is RTXGHAAVFQAFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-13-9(14-5-3-2-4-6-14)11-12-10(13)17-7-8(15)16/h2-7H2,1H3,(H,15,16).
What are the key properties of 2-[(4-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(4-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 256.33 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 43645927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).