2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one

C21H21N3O3S — CID 60514227

IUPAC2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
SMILESCCC(=O)C(C)Sc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O3S/c1-3-17(25)14(2)28-21-23-22-20(16-7-5-4-6-8-16)24(21)12-15-9-10-18-19(11-15)27-13-26-18/h4-11,14H,3,12-13H2,1-2H3
InChIKeyUICGXEPOTAMSDN-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.18
Rot. Bonds7

About 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one

2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one (PubChem CID 60514227) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one.

Molecular Properties

Compound Name2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
PubChem CID60514227
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
SMILESCCC(=O)C(C)Sc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O3S/c1-3-17(25)14(2)28-21-23-22-20(16-7-5-4-6-8-16)24(21)12-15-9-10-18-19(11-15)27-13-26-18/h4-11,14H,3,12-13H2,1-2H3
InChIKeyUICGXEPOTAMSDN-UHFFFAOYSA-N
XLogP4.18
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one with MolForge

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Related Compounds

(2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41142462
(2S)-N-(4-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2435307
(2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 41230078
(2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)propanamide
CID 41260227
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7212039
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2618403
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2680813
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 16503436
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2400732
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 2647907
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 16503463
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 41118994

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one?
The IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one (CID 60514227) is 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one.
What is the SMILES notation for 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one?
The canonical SMILES for 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one is CCC(=O)C(C)Sc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one?
The InChIKey is UICGXEPOTAMSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-3-17(25)14(2)28-21-23-22-20(16-7-5-4-6-8-16)24(21)12-15-9-10-18-19(11-15)27-13-26-18/h4-11,14H,3,12-13H2,1-2H3.
What are the key properties of 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one?
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one has a molecular weight of 395.48 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one is sourced from PubChem (CID 60514227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).