3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine

C25H24N4O2S — CID 161334046

IUPAC3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine
SMILESC=C(N)C(C)Sc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1
InChIInChI=1S/C25H24N4O2S/c1-16(26)17(2)32-20-9-6-18(7-10-20)14-24-27-25-5-3-4-21(29(25)28-24)19-8-11-22-23(15-19)31-13-12-30-22/h3-11,15,17H,1,12-14,26H2,2H3
InChIKeyVJXQIXOFRUUIRF-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.71
Rot. Bonds6

About 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine

3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine (PubChem CID 161334046) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine.

Molecular Properties

Compound Name3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine
PubChem CID161334046
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine
SMILESC=C(N)C(C)Sc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1
InChIInChI=1S/C25H24N4O2S/c1-16(26)17(2)32-20-9-6-18(7-10-20)14-24-27-25-5-3-4-21(29(25)28-24)19-8-11-22-23(15-19)31-13-12-30-22/h3-11,15,17H,1,12-14,26H2,2H3
InChIKeyVJXQIXOFRUUIRF-UHFFFAOYSA-N
XLogP4.71
TPSA74.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine with MolForge

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Related Compounds

2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylethanamine
CID 59590084
(2R)-3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-2-methylpropan-1-amine
CID 160972185
(2R)-2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 59589947
3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N,N-dimethylpropan-1-amine
CID 59590060
2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N,N-dimethylethanamine
CID 59589792
2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]sulfanylpropanamide
CID 70832365
3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline
CID 59589955
5-(2,3-dihydro-1-benzofuran-5-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 157430766
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59589968
2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenoxy]propanamide
CID 70832468
1-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]anilino]-2-pyrrolidin-1-ylpropan-1-ol
CID 126668187
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 42597961

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine?
The IUPAC name of 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine (CID 161334046) is 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine.
What is the SMILES notation for 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine?
The canonical SMILES for 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine is C=C(N)C(C)Sc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1.
What is the InChIKey of 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine?
The InChIKey is VJXQIXOFRUUIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-16(26)17(2)32-20-9-6-18(7-10-20)14-24-27-25-5-3-4-21(29(25)28-24)19-8-11-22-23(15-19)31-13-12-30-22/h3-11,15,17H,1,12-14,26H2,2H3.
What are the key properties of 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine?
3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine has a molecular weight of 444.56 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine is sourced from PubChem (CID 161334046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).