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

C11H15N5O2S — CID 104602485

IUPAC2-[[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nn(C)c(C)c1-c1nc(SCC(=O)O)n(C)n1
InChIInChI=1S/C11H15N5O2S/c1-6-9(7(2)15(3)13-6)10-12-11(16(4)14-10)19-5-8(17)18/h5H2,1-4H3,(H,17,18)
InChIKeyQQOZIIJEBXQLGS-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.01
Rot. Bonds4

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

2-[[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 104602485) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID104602485
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Name2-[[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nn(C)c(C)c1-c1nc(SCC(=O)O)n(C)n1
InChIInChI=1S/C11H15N5O2S/c1-6-9(7(2)15(3)13-6)10-12-11(16(4)14-10)19-5-8(17)18/h5H2,1-4H3,(H,17,18)
InChIKeyQQOZIIJEBXQLGS-UHFFFAOYSA-N
XLogP1.01
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[2-methyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602424
2-[[5-(2,6-difluoro-3-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602471
2-[[2-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602207
2-[[2-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431584
2-[[5-(3-fluoro-4-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431601
2-[[5-(4-bromo-2-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602543
2-[[5-[(1S)-1-hydroxyethyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602263
2-[[5-(2-iodophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602528
2-[(2-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 104602479
2-[(5-ethoxy-2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 104602519
2-[[5-(2-bromofuran-3-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106854915
2-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113435955

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 104602485) is 2-[[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nn(C)c(C)c1-c1nc(SCC(=O)O)n(C)n1.
What is the InChIKey of 2-[[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is QQOZIIJEBXQLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-6-9(7(2)15(3)13-6)10-12-11(16(4)14-10)19-5-8(17)18/h5H2,1-4H3,(H,17,18).
What are the key properties of 2-[[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 281.34 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 104602485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).