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

C12H13N3O2S — CID 2454992

IUPAC2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(-n2c(C)nnc2SCC(=O)O)cc1
InChIInChI=1S/C12H13N3O2S/c1-8-3-5-10(6-4-8)15-9(2)13-14-12(15)18-7-11(16)17/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyVGYSKBOFFYSREU-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.06
Rot. Bonds4

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

2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 2454992) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID2454992
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(-n2c(C)nnc2SCC(=O)O)cc1
InChIInChI=1S/C12H13N3O2S/c1-8-3-5-10(6-4-8)15-9(2)13-14-12(15)18-7-11(16)17/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyVGYSKBOFFYSREU-UHFFFAOYSA-N
XLogP2.06
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 2454992) is 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1ccc(-n2c(C)nnc2SCC(=O)O)cc1.
What is the InChIKey of 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is VGYSKBOFFYSREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8-3-5-10(6-4-8)15-9(2)13-14-12(15)18-7-11(16)17/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 263.32 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 2454992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).