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

C11H11N3O2S — CID 28693179

IUPAC2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cccc(-c2nc(SCC(=O)O)n[nH]2)c1
InChIInChI=1S/C11H11N3O2S/c1-7-3-2-4-8(5-7)10-12-11(14-13-10)17-6-9(15)16/h2-5H,6H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyFHWAPQFVYUIWTB-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.96
Rot. Bonds4

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

2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 28693179) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID28693179
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cccc(-c2nc(SCC(=O)O)n[nH]2)c1
InChIInChI=1S/C11H11N3O2S/c1-7-3-2-4-8(5-7)10-12-11(14-13-10)17-6-9(15)16/h2-5H,6H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyFHWAPQFVYUIWTB-UHFFFAOYSA-N
XLogP1.96
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 28693179) is 2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1cccc(-c2nc(SCC(=O)O)n[nH]2)c1.
What is the InChIKey of 2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is FHWAPQFVYUIWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-7-3-2-4-8(5-7)10-12-11(14-13-10)17-6-9(15)16/h2-5H,6H2,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 249.30 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 28693179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).