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

C13H15N3O2S2 — CID 115391720

IUPAC2-[[5-(2-methylsulfanylethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCSCCc1nnc(SCC(=O)O)n1-c1ccccc1
InChIInChI=1S/C13H15N3O2S2/c1-19-8-7-11-14-15-13(20-9-12(17)18)16(11)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,18)
InChIKeyPYXHLQPVPXLVEL-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.35
Rot. Bonds7

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

2-[[5-(2-methylsulfanylethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115391720) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 2-[[5-(2-methylsulfanylethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-methylsulfanylethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115391720
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name2-[[5-(2-methylsulfanylethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCSCCc1nnc(SCC(=O)O)n1-c1ccccc1
InChIInChI=1S/C13H15N3O2S2/c1-19-8-7-11-14-15-13(20-9-12(17)18)16(11)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,18)
InChIKeyPYXHLQPVPXLVEL-UHFFFAOYSA-N
XLogP2.35
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391711
2-[[5-[2-(2-hydroxyphenyl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 50965747
2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 39398041
2-[[4-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074434
2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 132789405
2-[[5-(cyclohexylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 91484468
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 856461
2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1136420
2-[[5-(2-phenylethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 50971434
2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4713754
2-[(5-pentan-3-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391738
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 17137312

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylsulfanylethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-methylsulfanylethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115391720) is 2-[[5-(2-methylsulfanylethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-methylsulfanylethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-methylsulfanylethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CSCCc1nnc(SCC(=O)O)n1-c1ccccc1.
What is the InChIKey of 2-[[5-(2-methylsulfanylethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is PYXHLQPVPXLVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-19-8-7-11-14-15-13(20-9-12(17)18)16(11)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,18).
What are the key properties of 2-[[5-(2-methylsulfanylethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2-methylsulfanylethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 309.42 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylsulfanylethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115391720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).