2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone

C19H15Cl2N3O3S — CID 2138959

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone
SMILESCCn1c(SCC(=O)c2ccc(Cl)cc2Cl)nnc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C19H15Cl2N3O3S/c1-2-24-18(11-3-6-16-17(7-11)27-10-26-16)22-23-19(24)28-9-15(25)13-5-4-12(20)8-14(13)21/h3-8H,2,9-10H2,1H3
InChIKeyJVVQTFMLROBHAT-UHFFFAOYSA-N
MW436.32 g/mol
LogP4.98
Rot. Bonds6

About 2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone

2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone (PubChem CID 2138959) has the molecular formula C19H15Cl2N3O3S and a molecular weight of 436.32 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone
PubChem CID2138959
Molecular FormulaC19H15Cl2N3O3S
Molecular Weight436.32 g/mol
Exact Mass435.02
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone
SMILESCCn1c(SCC(=O)c2ccc(Cl)cc2Cl)nnc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C19H15Cl2N3O3S/c1-2-24-18(11-3-6-16-17(7-11)27-10-26-16)22-23-19(24)28-9-15(25)13-5-4-12(20)8-14(13)21/h3-8H,2,9-10H2,1H3
InChIKeyJVVQTFMLROBHAT-UHFFFAOYSA-N
XLogP4.98
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone
CID 92644502
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 7363197
2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 22587230
2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 53097487
2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53097410
2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7339483
2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 6500847
1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41204514
1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41204516
1-(azepan-1-yl)-2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 53097512
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 6500825
6-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2653212

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone (CID 2138959) is 2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone is CCn1c(SCC(=O)c2ccc(Cl)cc2Cl)nnc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone?
The InChIKey is JVVQTFMLROBHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O3S/c1-2-24-18(11-3-6-16-17(7-11)27-10-26-16)22-23-19(24)28-9-15(25)13-5-4-12(20)8-14(13)21/h3-8H,2,9-10H2,1H3.
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone?
2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone has a molecular weight of 436.32 g/mol, XLogP of 4.98, 6 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-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone is sourced from PubChem (CID 2138959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).