3-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine

C22H18BrN5O2S — CID 41259769

IUPAC3-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cc(Br)cc3c2O[C@H](c2ccccc2)OC3)nnc1-c1cccnc1
InChIInChI=1S/C22H18BrN5O2S/c23-18-9-16-12-29-21(14-5-2-1-3-6-14)30-19(16)17(10-18)13-31-22-27-26-20(28(22)24)15-7-4-8-25-11-15/h1-11,21H,12-13,24H2/t21-/m1/s1
InChIKeyHKWCHUPWINVNRI-OAQYLSRUSA-N
MW496.39 g/mol
LogP4.72
Rot. Bonds5

About 3-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine

3-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine (PubChem CID 41259769) has the molecular formula C22H18BrN5O2S and a molecular weight of 496.39 g/mol. Its IUPAC name is 3-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
PubChem CID41259769
Molecular FormulaC22H18BrN5O2S
Molecular Weight496.39 g/mol
Exact Mass495.04
IUPAC Name3-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cc(Br)cc3c2O[C@H](c2ccccc2)OC3)nnc1-c1cccnc1
InChIInChI=1S/C22H18BrN5O2S/c23-18-9-16-12-29-21(14-5-2-1-3-6-14)30-19(16)17(10-18)13-31-22-27-26-20(28(22)24)15-7-4-8-25-11-15/h1-11,21H,12-13,24H2/t21-/m1/s1
InChIKeyHKWCHUPWINVNRI-OAQYLSRUSA-N
XLogP4.72
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine with MolForge

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Launch Full Analysis

Related Compounds

3-[5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine
CID 98927768
2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 2560873
3-[(2,5-difluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
CID 95922171
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763602
3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
CID 95922170
3-[(3,4-difluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
CID 95922172
3-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 2216369
2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
CID 8875394
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2390538
5-(4-fluorophenyl)-2-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-imidazole
CID 18284266
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 9408204
3,5-dipyridin-3-yl-1,2,4-triazol-4-amine
CID 2768013

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine (CID 41259769) is 3-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine is Nn1c(SCc2cc(Br)cc3c2O[C@H](c2ccccc2)OC3)nnc1-c1cccnc1.
What is the InChIKey of 3-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine?
The InChIKey is HKWCHUPWINVNRI-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H18BrN5O2S/c23-18-9-16-12-29-21(14-5-2-1-3-6-14)30-19(16)17(10-18)13-31-22-27-26-20(28(22)24)15-7-4-8-25-11-15/h1-11,21H,12-13,24H2/t21-/m1/s1.
What are the key properties of 3-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine?
3-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine has a molecular weight of 496.39 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine is sourced from PubChem (CID 41259769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).