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

C18H15N3O3S — CID 17446540

IUPAC1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)c2ccc3c(c2)OCO3)n1-c1ccccc1
InChIInChI=1S/C18H15N3O3S/c1-12-19-20-18(21(12)14-5-3-2-4-6-14)25-10-15(22)13-7-8-16-17(9-13)24-11-23-16/h2-9H,10-11H2,1H3
InChIKeyVCPUASZLCPKQIA-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.28
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 17446540) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID17446540
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)c2ccc3c(c2)OCO3)n1-c1ccccc1
InChIInChI=1S/C18H15N3O3S/c1-12-19-20-18(21(12)14-5-3-2-4-6-14)25-10-15(22)13-7-8-16-17(9-13)24-11-23-16/h2-9H,10-11H2,1H3
InChIKeyVCPUASZLCPKQIA-UHFFFAOYSA-N
XLogP3.28
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4812976
1-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2218934
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 2089602
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1278636
1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 853334
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
CID 18195245
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1217495
1-(1,3-benzodioxol-5-yl)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17401350
methyl 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3937254
1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
CID 40671169
6-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 4822893
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 2537618

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 17446540) is 1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1nnc(SCC(=O)c2ccc3c(c2)OCO3)n1-c1ccccc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is VCPUASZLCPKQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-12-19-20-18(21(12)14-5-3-2-4-6-14)25-10-15(22)13-7-8-16-17(9-13)24-11-23-16/h2-9H,10-11H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 353.40 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 17446540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).