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

C11H15N5O2S — CID 81336413

IUPAC2-[5-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1CCc1nncn1C
InChIInChI=1S/C11H15N5O2S/c1-8-5-12-11(19-6-10(17)18)16(8)4-3-9-14-13-7-15(9)2/h5,7H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyPPZPODDYKMSTTF-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.74
Rot. Bonds6

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

2-[5-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 81336413) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[5-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID81336413
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Name2-[5-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1CCc1nncn1C
InChIInChI=1S/C11H15N5O2S/c1-8-5-12-11(19-6-10(17)18)16(8)4-3-9-14-13-7-15(9)2/h5,7H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyPPZPODDYKMSTTF-UHFFFAOYSA-N
XLogP0.74
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 ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl]sulfanylacetic acid (CID 81336413) is 2-[5-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl]sulfanylacetic acid is Cc1cnc(SCC(=O)O)n1CCc1nncn1C.
What is the InChIKey of 2-[5-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is PPZPODDYKMSTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-8-5-12-11(19-6-10(17)18)16(8)4-3-9-14-13-7-15(9)2/h5,7H,3-4,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[5-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl]sulfanylacetic acid?
2-[5-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 281.34 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81336413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).