3-[2-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylsulfanyl]propanoic acid

C13H15N3O2S2 — CID 146572071

IUPAC3-[2-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylsulfanyl]propanoic acid
SMILESO=C(O)CCSCCn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C13H15N3O2S2/c17-11(18)6-8-20-9-7-16-12(14-15-13(16)19)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,15,19)(H,17,18)
InChIKeyUPBCDEBNJUKLPI-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.82
Rot. Bonds7

About 3-[2-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylsulfanyl]propanoic acid

3-[2-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylsulfanyl]propanoic acid (PubChem CID 146572071) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 3-[2-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylsulfanyl]propanoic acid
PubChem CID146572071
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name3-[2-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylsulfanyl]propanoic acid
SMILESO=C(O)CCSCCn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C13H15N3O2S2/c17-11(18)6-8-20-9-7-16-12(14-15-13(16)19)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,15,19)(H,17,18)
InChIKeyUPBCDEBNJUKLPI-UHFFFAOYSA-N
XLogP2.82
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[2-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylsulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[(2,4-difluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146572114
4-(2-methylsulfinylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 113480176
4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146562924
4-(2,2-difluoroethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 115407734
N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
CID 51274661
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
CID 4962552
1-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one
CID 18524175
N-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]methanesulfonamide
CID 106338188
3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
CID 146562863
4-(2,3-dimethylbutyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 64597595
N-(2-hydroxyphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 17414964
4-(2-methylsulfanylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 113466676

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylsulfanyl]propanoic acid?
The IUPAC name of 3-[2-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylsulfanyl]propanoic acid (CID 146572071) is 3-[2-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylsulfanyl]propanoic acid?
The canonical SMILES for 3-[2-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylsulfanyl]propanoic acid is O=C(O)CCSCCn1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 3-[2-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylsulfanyl]propanoic acid?
The InChIKey is UPBCDEBNJUKLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c17-11(18)6-8-20-9-7-16-12(14-15-13(16)19)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,15,19)(H,17,18).
What are the key properties of 3-[2-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylsulfanyl]propanoic acid?
3-[2-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylsulfanyl]propanoic acid has a molecular weight of 309.42 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 146572071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).