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

C18H15N3O4S — CID 1039930

IUPAC2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1
InChIInChI=1S/C18H15N3O4S/c22-16(23)11-26-18-20-19-17(21(18)12-6-2-1-3-7-12)15-10-24-13-8-4-5-9-14(13)25-15/h1-9,15H,10-11H2,(H,22,23)/t15-/m0/s1
InChIKeyBWVXIKFLTDGBIN-HNNXBMFYSA-N
MW369.40 g/mol
LogP2.96
Rot. Bonds5

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

2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 1039930) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID1039930
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1
InChIInChI=1S/C18H15N3O4S/c22-16(23)11-26-18-20-19-17(21(18)12-6-2-1-3-7-12)15-10-24-13-8-4-5-9-14(13)25-15/h1-9,15H,10-11H2,(H,22,23)/t15-/m0/s1
InChIKeyBWVXIKFLTDGBIN-HNNXBMFYSA-N
XLogP2.96
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 2415831
methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2347451
1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2496608
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
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1239634
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
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 43001517
1-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 3459357
2-[[4-amino-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7860910
2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391713
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 40953286
(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 2451948

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 1039930) is 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is BWVXIKFLTDGBIN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c22-16(23)11-26-18-20-19-17(21(18)12-6-2-1-3-7-12)15-10-24-13-8-4-5-9-14(13)25-15/h1-9,15H,10-11H2,(H,22,23)/t15-/m0/s1.
What are the key properties of 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 369.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 1039930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).