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

C11H15N5O2S — CID 19585909

IUPAC2-[[4-ethyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(Cn2ccc(C)n2)nnc1SCC(=O)O
InChIInChI=1S/C11H15N5O2S/c1-3-16-9(6-15-5-4-8(2)14-15)12-13-11(16)19-7-10(17)18/h4-5H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyJLKXBUOLMJCUCZ-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.03
Rot. Bonds6

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

2-[[4-ethyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 19585909) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID19585909
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Name2-[[4-ethyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(Cn2ccc(C)n2)nnc1SCC(=O)O
InChIInChI=1S/C11H15N5O2S/c1-3-16-9(6-15-5-4-8(2)14-15)12-13-11(16)19-7-10(17)18/h4-5H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyJLKXBUOLMJCUCZ-UHFFFAOYSA-N
XLogP1.03
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-ethyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 19585909) is 2-[[4-ethyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-ethyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-ethyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCn1c(Cn2ccc(C)n2)nnc1SCC(=O)O.
What is the InChIKey of 2-[[4-ethyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is JLKXBUOLMJCUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-3-16-9(6-15-5-4-8(2)14-15)12-13-11(16)19-7-10(17)18/h4-5H,3,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[[4-ethyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-ethyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 281.34 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 19585909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).