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

C11H18N4O2S — CID 63217818

IUPAC2-[[5-(2,2-dimethylpyrrolidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1c(SCC(=O)O)nnc1N1CCCC1(C)C
InChIInChI=1S/C11H18N4O2S/c1-11(2)5-4-6-15(11)9-12-13-10(14(9)3)18-7-8(16)17/h4-7H2,1-3H3,(H,16,17)
InChIKeyJHJQDXUKFLOKMH-UHFFFAOYSA-N
MW270.36 g/mol
LogP1.37
Rot. Bonds4

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

2-[[5-(2,2-dimethylpyrrolidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 63217818) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-[[5-(2,2-dimethylpyrrolidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2,2-dimethylpyrrolidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID63217818
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Name2-[[5-(2,2-dimethylpyrrolidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1c(SCC(=O)O)nnc1N1CCCC1(C)C
InChIInChI=1S/C11H18N4O2S/c1-11(2)5-4-6-15(11)9-12-13-10(14(9)3)18-7-8(16)17/h4-7H2,1-3H3,(H,16,17)
InChIKeyJHJQDXUKFLOKMH-UHFFFAOYSA-N
XLogP1.37
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(2,2-dimethylpyrrolidin-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-[[5-(4,4-diethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63159326
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-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4770804
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-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 105416160
2-[[4-ethyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106827820
2-[[5-(1-methylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393161
2-[[5-[(1S)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393003
2-[[4-amino-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106827753

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,2-dimethylpyrrolidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2,2-dimethylpyrrolidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 63217818) is 2-[[5-(2,2-dimethylpyrrolidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2,2-dimethylpyrrolidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2,2-dimethylpyrrolidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cn1c(SCC(=O)O)nnc1N1CCCC1(C)C.
What is the InChIKey of 2-[[5-(2,2-dimethylpyrrolidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is JHJQDXUKFLOKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-11(2)5-4-6-15(11)9-12-13-10(14(9)3)18-7-8(16)17/h4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[[5-(2,2-dimethylpyrrolidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2,2-dimethylpyrrolidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 270.36 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,2-dimethylpyrrolidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 63217818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).