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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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).