N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H19FN4O3S — CID 2085207

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccccc1F
InChIInChI=1S/C21H19FN4O3S/c1-2-9-26-20(15-5-3-4-6-16(15)22)24-25-21(26)30-12-19(27)23-11-14-7-8-17-18(10-14)29-13-28-17/h2-8,10H,1,9,11-13H2,(H,23,27)
InChIKeyFOOYNKREWVCCNK-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.41
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2085207) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2085207
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccccc1F
InChIInChI=1S/C21H19FN4O3S/c1-2-9-26-20(15-5-3-4-6-16(15)22)24-25-21(26)30-12-19(27)23-11-14-7-8-17-18(10-14)29-13-28-17/h2-8,10H,1,9,11-13H2,(H,23,27)
InChIKeyFOOYNKREWVCCNK-UHFFFAOYSA-N
XLogP3.41
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451189
2-{[5-(1,3-benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2136441
N-Benzo[1,3]dioxol-5-ylmethyl-2-[4-(4-fluoro-phenyl)-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 1150213
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 1435263
2-[(4-allyl-5-pyridin-3-yl-4H-1,2,4-triazol-3-yl)thio]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 1510250
2-(5-Benzo[1,3]dioxol-5-ylmethyl-4-cyclohexyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-tert-butyl-acetamide
CID 645929
(5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid cyclohexyl ester
CID 646853
N-Benzo[1,3]dioxol-5-ylmethyl-2-(1-cyclohexyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 647143
N-Benzo[1,3]dioxol-5-ylmethyl-2-(1-propyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 648292
N-Benzo[1,3]dioxol-5-ylmethyl-2-(1-cyclopentyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 649764
N-Benzo[1,3]dioxol-5-ylmethyl-2-[4-isobutyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 650082
2-(5-Benzo[1,3]dioxol-5-ylmethyl-4-cyclohexyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650741

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2085207) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccccc1F.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FOOYNKREWVCCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-2-9-26-20(15-5-3-4-6-16(15)22)24-25-21(26)30-12-19(27)23-11-14-7-8-17-18(10-14)29-13-28-17/h2-8,10H,1,9,11-13H2,(H,23,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 426.47 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2085207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).