3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole

C22H24N4O2S — CID 25393758

IUPAC3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESc1ccc(-n2c(CN3CCCC3)nnc2SC[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C22H24N4O2S/c1-2-8-17(9-3-1)26-21(14-25-12-6-7-13-25)23-24-22(26)29-16-18-15-27-19-10-4-5-11-20(19)28-18/h1-5,8-11,18H,6-7,12-16H2/t18-/m1/s1
InChIKeyPFQARRUKNHZLDH-GOSISDBHSA-N
MW408.53 g/mol
LogP3.80
Rot. Bonds6

About 3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole

3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (PubChem CID 25393758) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
PubChem CID25393758
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESc1ccc(-n2c(CN3CCCC3)nnc2SC[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C22H24N4O2S/c1-2-8-17(9-3-1)26-21(14-25-12-6-7-13-25)23-24-22(26)29-16-18-15-27-19-10-4-5-11-20(19)28-18/h1-5,8-11,18H,6-7,12-16H2/t18-/m1/s1
InChIKeyPFQARRUKNHZLDH-GOSISDBHSA-N
XLogP3.80
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole with MolForge

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Launch Full Analysis

Related Compounds

1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 112777447
1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 30394557
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 43001517
4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 84603091
4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]morpholine
CID 9378611
3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 51139565
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole
CID 4592616
3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-methyl-1,2,4-triazole
CID 17448462
3-[(1-methylimidazol-2-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 52662315
3-phenyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 112777422
4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 2480714
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (CID 25393758) is 3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is c1ccc(-n2c(CN3CCCC3)nnc2SC[C@H]2COc3ccccc3O2)cc1.
What is the InChIKey of 3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The InChIKey is PFQARRUKNHZLDH-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-2-8-17(9-3-1)26-21(14-25-12-6-7-13-25)23-24-22(26)29-16-18-15-27-19-10-4-5-11-20(19)28-18/h1-5,8-11,18H,6-7,12-16H2/t18-/m1/s1.
What are the key properties of 3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole has a molecular weight of 408.53 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 25393758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).