2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone

C20H16ClN3O3S — CID 1419834

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
SMILESC=CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H16ClN3O3S/c1-2-9-24-19(14-5-8-17-18(10-14)27-12-26-17)22-23-20(24)28-11-16(25)13-3-6-15(21)7-4-13/h2-8,10H,1,9,11-12H2
InChIKeyUSEPKQSVPFFLDU-UHFFFAOYSA-N
MW413.89 g/mol
LogP4.49
Rot. Bonds7

About 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone

2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone (PubChem CID 1419834) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
PubChem CID1419834
Molecular FormulaC20H16ClN3O3S
Molecular Weight413.89 g/mol
Exact Mass413.06
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
SMILESC=CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H16ClN3O3S/c1-2-9-24-19(14-5-8-17-18(10-14)27-12-26-17)22-23-20(24)28-11-16(25)13-3-6-15(21)7-4-13/h2-8,10H,1,9,11-12H2
InChIKeyUSEPKQSVPFFLDU-UHFFFAOYSA-N
XLogP4.49
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-{[5-(1,3-benzodioxol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 1367532
2-{[5-(1,3-benzodioxol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-chlorophenyl)ethanone
CID 2131503
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2477828
2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-methoxy-phenyl)-ethanone
CID 2927029
3-(1,3-Benzodioxol-5-yl)-5-benzylsulfanyl-4-methyl-1,2,4-triazole
CID 2947484
2-{[4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 660574
2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-fluoro-phenyl)-ethanone
CID 1393702
2-[[4-Amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 127052026
2-[[4-Benzyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 145978118
Ethanone, 2-((5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl)thio)-1-phenyl-
CID 3072106
Ethanone, 2-((5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl)thio)-1-(4-methylphenyl)-
CID 3072108
7H-1,2,4-Triazolo(3,4-b)(1,3,4)thiadiazine-7-acetic acid, 3-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)-
CID 3079869

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone (CID 1419834) is 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone is C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The InChIKey is USEPKQSVPFFLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c1-2-9-24-19(14-5-8-17-18(10-14)27-12-26-17)22-23-20(24)28-11-16(25)13-3-6-15(21)7-4-13/h2-8,10H,1,9,11-12H2.
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone has a molecular weight of 413.89 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 1419834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).