3-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

C17H13N5O2S — CID 4887354

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESc1ccc(Nc2nn3c(C4COc5ccccc5O4)nnc3s2)cc1
InChIInChI=1S/C17H13N5O2S/c1-2-6-11(7-3-1)18-16-21-22-15(19-20-17(22)25-16)14-10-23-12-8-4-5-9-13(12)24-14/h1-9,14H,10H2,(H,18,21)
InChIKeyKQJNWPQLYYHQOL-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.44
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (PubChem CID 4887354) has the molecular formula C17H13N5O2S and a molecular weight of 351.39 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
PubChem CID4887354
Molecular FormulaC17H13N5O2S
Molecular Weight351.39 g/mol
Exact Mass351.08
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESc1ccc(Nc2nn3c(C4COc5ccccc5O4)nnc3s2)cc1
InChIInChI=1S/C17H13N5O2S/c1-2-6-11(7-3-1)18-16-21-22-15(19-20-17(22)25-16)14-10-23-12-8-4-5-9-13(12)24-14/h1-9,14H,10H2,(H,18,21)
InChIKeyKQJNWPQLYYHQOL-UHFFFAOYSA-N
XLogP3.44
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 25146591
5-[[5-(2,3-Dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole
CID 3473502
6-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 16348780
6-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 41141646
6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 41141648
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-({5-[(2-methoxyphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
CID 1735860
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 2821713
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 1841532
3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 1841533
5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole
CID 2459638
5-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole
CID 2459640
4-[6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline
CID 4895943

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (CID 4887354) is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is c1ccc(Nc2nn3c(C4COc5ccccc5O4)nnc3s2)cc1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The InChIKey is KQJNWPQLYYHQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2S/c1-2-6-11(7-3-1)18-16-21-22-15(19-20-17(22)25-16)14-10-23-12-8-4-5-9-13(12)24-14/h1-9,14H,10H2,(H,18,21).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine has a molecular weight of 351.39 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is sourced from PubChem (CID 4887354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).