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

C19H17N3O4S — CID 156598632

IUPAC3-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nc(C2COc3ccccc3O2)n(-c2ccccc2)c1=S
InChIInChI=1S/C19H17N3O4S/c23-17(24)10-11-21-19(27)22(13-6-2-1-3-7-13)18(20-21)16-12-25-14-8-4-5-9-15(14)26-16/h1-9,16H,10-12H2,(H,23,24)
InChIKeyHFPOUZQKJQANJU-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.39
Rot. Bonds5

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

3-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid (PubChem CID 156598632) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid
PubChem CID156598632
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name3-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nc(C2COc3ccccc3O2)n(-c2ccccc2)c1=S
InChIInChI=1S/C19H17N3O4S/c23-17(24)10-11-21-19(27)22(13-6-2-1-3-7-13)18(20-21)16-12-25-14-8-4-5-9-15(14)26-16/h1-9,16H,10-12H2,(H,23,24)
InChIKeyHFPOUZQKJQANJU-UHFFFAOYSA-N
XLogP3.39
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 2405554
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 3324764
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1039930
(3S)-1-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-3-carboxamide
CID 124733559
2-[[bis(2-methylpropyl)amino]methyl]-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazole-3-thione
CID 31055616
2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 2898012
2-[[benzyl(propyl)amino]methyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole-3-thione
CID 18081616
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione
CID 18081620
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 46567148
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 55351995
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-triazole-3-thione
CID 42937060
N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 16764975

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid (CID 156598632) is 3-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid is O=C(O)CCn1nc(C2COc3ccccc3O2)n(-c2ccccc2)c1=S.
What is the InChIKey of 3-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid?
The InChIKey is HFPOUZQKJQANJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c23-17(24)10-11-21-19(27)22(13-6-2-1-3-7-13)18(20-21)16-12-25-14-8-4-5-9-15(14)26-16/h1-9,16H,10-12H2,(H,23,24).
What are the key properties of 3-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid?
3-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid has a molecular weight of 383.43 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid is sourced from PubChem (CID 156598632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).