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

C12H20N4O2S — CID 54885838

IUPAC2-[[4-ethyl-5-(2-ethylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC1CCCN1c1nnc(SCC(=O)O)n1CC
InChIInChI=1S/C12H20N4O2S/c1-3-9-6-5-7-16(9)11-13-14-12(15(11)4-2)19-8-10(17)18/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeyMULRJGHJDGUJAX-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.85
Rot. Bonds6

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

2-[[4-ethyl-5-(2-ethylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 54885838) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-ethylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-ethylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID54885838
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name2-[[4-ethyl-5-(2-ethylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC1CCCN1c1nnc(SCC(=O)O)n1CC
InChIInChI=1S/C12H20N4O2S/c1-3-9-6-5-7-16(9)11-13-14-12(15(11)4-2)19-8-10(17)18/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeyMULRJGHJDGUJAX-UHFFFAOYSA-N
XLogP1.85
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2-ethylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60974336
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-[[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-[[4-cyclopropyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 54882406
2-[[5-(2,4-dimethylpiperidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62331825
2-[[5-[cyclohexyl(methyl)amino]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645902
2-[[5-(2-methylpiperidin-1-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645842
2-[[5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 81465066
2-[[5-(3-ethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645781
2-[[4-ethyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106827820

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-ethylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-ethyl-5-(2-ethylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 54885838) is 2-[[4-ethyl-5-(2-ethylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-ethyl-5-(2-ethylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-ethyl-5-(2-ethylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCC1CCCN1c1nnc(SCC(=O)O)n1CC.
What is the InChIKey of 2-[[4-ethyl-5-(2-ethylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is MULRJGHJDGUJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-3-9-6-5-7-16(9)11-13-14-12(15(11)4-2)19-8-10(17)18/h9H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[[4-ethyl-5-(2-ethylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-ethyl-5-(2-ethylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 284.38 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(2-ethylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 54885838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).