1-(3-bromo-4-methoxyphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C16H18BrN3O4S2 — CID 46659917

IUPAC1-(3-bromo-4-methoxyphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(C3CCS(=O)(=O)C3)n2C)cc1Br
InChIInChI=1S/C16H18BrN3O4S2/c1-20-15(11-5-6-26(22,23)9-11)18-19-16(20)25-8-13(21)10-3-4-14(24-2)12(17)7-10/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyTYPBNXJHNFNUAQ-UHFFFAOYSA-N
MW460.38 g/mol
LogP2.46
Rot. Bonds6

About 1-(3-bromo-4-methoxyphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3-bromo-4-methoxyphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 46659917) has the molecular formula C16H18BrN3O4S2 and a molecular weight of 460.38 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID46659917
Molecular FormulaC16H18BrN3O4S2
Molecular Weight460.38 g/mol
Exact Mass458.99
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(C3CCS(=O)(=O)C3)n2C)cc1Br
InChIInChI=1S/C16H18BrN3O4S2/c1-20-15(11-5-6-26(22,23)9-11)18-19-16(20)25-8-13(21)10-3-4-14(24-2)12(17)7-10/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyTYPBNXJHNFNUAQ-UHFFFAOYSA-N
XLogP2.46
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 46659917) is 1-(3-bromo-4-methoxyphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(C(=O)CSc2nnc(C3CCS(=O)(=O)C3)n2C)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is TYPBNXJHNFNUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O4S2/c1-20-15(11-5-6-26(22,23)9-11)18-19-16(20)25-8-13(21)10-3-4-14(24-2)12(17)7-10/h3-4,7,11H,5-6,8-9H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3-bromo-4-methoxyphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 460.38 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 46659917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).