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

C13H22N4O2S — CID 60974336

IUPAC2-[[5-(2-ethylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(SCC(=O)O)nnc1N1CCCC1CC
InChIInChI=1S/C13H22N4O2S/c1-3-7-17-12(16-8-5-6-10(16)4-2)14-15-13(17)20-9-11(18)19/h10H,3-9H2,1-2H3,(H,18,19)
InChIKeyNFZKGDJCVXHMBL-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.24
Rot. Bonds7

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

2-[[5-(2-ethylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 60974336) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[[5-(2-ethylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-ethylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID60974336
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name2-[[5-(2-ethylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(SCC(=O)O)nnc1N1CCCC1CC
InChIInChI=1S/C13H22N4O2S/c1-3-7-17-12(16-8-5-6-10(16)4-2)14-15-13(17)20-9-11(18)19/h10H,3-9H2,1-2H3,(H,18,19)
InChIKeyNFZKGDJCVXHMBL-UHFFFAOYSA-N
XLogP2.24
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4-ethyl-5-(2-ethylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 54885838
2-[[5-(2,4-dimethylpiperidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62331825
2-[[5-(3-methylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61224839
2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 113300804
2-[[5-methyl-4-[(1-methylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106019404
2-[[5-amino-4-[(1-methylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114137858
2-[[5-[cyclopentyl(methyl)amino]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646021
2-[[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 82753338
2-[[4-ethyl-5-(3-ethyl-4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63635192
2-[[4-propyl-5-(thian-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300815
2-[[5-(3-ethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645781
2-[[4-cyclopropyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 54882406

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-ethylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-ethylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 60974336) is 2-[[5-(2-ethylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-ethylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-ethylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCn1c(SCC(=O)O)nnc1N1CCCC1CC.
What is the InChIKey of 2-[[5-(2-ethylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is NFZKGDJCVXHMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-3-7-17-12(16-8-5-6-10(16)4-2)14-15-13(17)20-9-11(18)19/h10H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[[5-(2-ethylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2-ethylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 298.41 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-ethylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 60974336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).