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

C14H24N4O2S — CID 63159326

IUPAC2-[[5-(4,4-diethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC1(CC)CCN(c2nnc(SCC(=O)O)n2C)CC1
InChIInChI=1S/C14H24N4O2S/c1-4-14(5-2)6-8-18(9-7-14)12-15-16-13(17(12)3)21-10-11(19)20/h4-10H2,1-3H3,(H,19,20)
InChIKeyXSYSLFROIAOMTP-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.40
Rot. Bonds6

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

2-[[5-(4,4-diethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 63159326) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-[[5-(4,4-diethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4,4-diethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID63159326
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name2-[[5-(4,4-diethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC1(CC)CCN(c2nnc(SCC(=O)O)n2C)CC1
InChIInChI=1S/C14H24N4O2S/c1-4-14(5-2)6-8-18(9-7-14)12-15-16-13(17(12)3)21-10-11(19)20/h4-10H2,1-3H3,(H,19,20)
InChIKeyXSYSLFROIAOMTP-UHFFFAOYSA-N
XLogP2.40
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-[(4-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 43645927
2-[[4-methyl-5-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645849
2-[[4-methyl-5-(1-oxo-1,4-thiazinan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 54977069
2-[[5-(2,2-dimethylpyrrolidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63217818
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-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4770804
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 43411562
2-[[5-[(1S)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393003
2-[[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 105416160
2-[[5-(2,4-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018474
2-[[4-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646055

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4,4-diethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4,4-diethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 63159326) is 2-[[5-(4,4-diethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4,4-diethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4,4-diethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCC1(CC)CCN(c2nnc(SCC(=O)O)n2C)CC1.
What is the InChIKey of 2-[[5-(4,4-diethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is XSYSLFROIAOMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-4-14(5-2)6-8-18(9-7-14)12-15-16-13(17(12)3)21-10-11(19)20/h4-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[[5-(4,4-diethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(4,4-diethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 312.44 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4,4-diethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 63159326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).