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

C11H16N6O2S — CID 80689371

IUPAC2-[[5-ethyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1CCc1ncn(C)n1
InChIInChI=1S/C11H16N6O2S/c1-3-9-13-14-11(20-6-10(18)19)17(9)5-4-8-12-7-16(2)15-8/h7H,3-6H2,1-2H3,(H,18,19)
InChIKeyYYTLVSZCQBZUMZ-UHFFFAOYSA-N
MW296.36 g/mol
LogP0.39
Rot. Bonds7

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

2-[[5-ethyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 80689371) has the molecular formula C11H16N6O2S and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-[[5-ethyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-ethyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID80689371
Molecular FormulaC11H16N6O2S
Molecular Weight296.36 g/mol
Exact Mass296.11
IUPAC Name2-[[5-ethyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1CCc1ncn(C)n1
InChIInChI=1S/C11H16N6O2S/c1-3-9-13-14-11(20-6-10(18)19)17(9)5-4-8-12-7-16(2)15-8/h7H,3-6H2,1-2H3,(H,18,19)
InChIKeyYYTLVSZCQBZUMZ-UHFFFAOYSA-N
XLogP0.39
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-ethyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 80689371) is 2-[[5-ethyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-ethyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-ethyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1nnc(SCC(=O)O)n1CCc1ncn(C)n1.
What is the InChIKey of 2-[[5-ethyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is YYTLVSZCQBZUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O2S/c1-3-9-13-14-11(20-6-10(18)19)17(9)5-4-8-12-7-16(2)15-8/h7H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 2-[[5-ethyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-ethyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 296.36 g/mol, XLogP of 0.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 80689371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).