4-benzyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole

C23H25ClN4O2S — CID 33016041

IUPAC4-benzyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESClc1cc(CSc2nnc(CN3CCCC3)n2Cc2ccccc2)cc2c1OCCO2
InChIInChI=1S/C23H25ClN4O2S/c24-19-12-18(13-20-22(19)30-11-10-29-20)16-31-23-26-25-21(15-27-8-4-5-9-27)28(23)14-17-6-2-1-3-7-17/h1-3,6-7,12-13H,4-5,8-11,14-16H2
InChIKeySEEGVUQYBDZKDB-UHFFFAOYSA-N
MW457.00 g/mol
LogP4.64
Rot. Bonds7

About 4-benzyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole

4-benzyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (PubChem CID 33016041) has the molecular formula C23H25ClN4O2S and a molecular weight of 457.00 g/mol. Its IUPAC name is 4-benzyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
PubChem CID33016041
Molecular FormulaC23H25ClN4O2S
Molecular Weight457.00 g/mol
Exact Mass456.14
IUPAC Name4-benzyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESClc1cc(CSc2nnc(CN3CCCC3)n2Cc2ccccc2)cc2c1OCCO2
InChIInChI=1S/C23H25ClN4O2S/c24-19-12-18(13-20-22(19)30-11-10-29-20)16-31-23-26-25-21(15-27-8-4-5-9-27)28(23)14-17-6-2-1-3-7-17/h1-3,6-7,12-13H,4-5,8-11,14-16H2
InChIKeySEEGVUQYBDZKDB-UHFFFAOYSA-N
XLogP4.64
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.00
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-benzyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole with MolForge

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Related Compounds

1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 52553067
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2573432
1-[[4-benzyl-5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 16594059
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 16565143
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole
CID 32753162
1-[[4-benzyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 112806549
3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 30548685
1-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 55502393
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 30473320
8-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 24594204
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-chloro-3H-quinazolin-4-one
CID 135904264
1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 47003859

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (CID 33016041) is 4-benzyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is Clc1cc(CSc2nnc(CN3CCCC3)n2Cc2ccccc2)cc2c1OCCO2.
What is the InChIKey of 4-benzyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The InChIKey is SEEGVUQYBDZKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2S/c24-19-12-18(13-20-22(19)30-11-10-29-20)16-31-23-26-25-21(15-27-8-4-5-9-27)28(23)14-17-6-2-1-3-7-17/h1-3,6-7,12-13H,4-5,8-11,14-16H2.
What are the key properties of 4-benzyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
4-benzyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole has a molecular weight of 457.00 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 33016041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).