2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide

C22H23BrN4O3S2 — CID 5217294

IUPAC2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CSc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C22H23BrN4O3S2/c23-18-8-6-17(7-9-18)21-25-26-22(27(21)12-10-16-4-2-1-3-5-16)31-14-20(28)24-19-11-13-32(29,30)15-19/h1-9,19H,10-15H2,(H,24,28)
InChIKeyNNJCPZBFHDYVHY-UHFFFAOYSA-N
MW535.49 g/mol
LogP3.35
Rot. Bonds8

About 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide

2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 5217294) has the molecular formula C22H23BrN4O3S2 and a molecular weight of 535.49 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID5217294
Molecular FormulaC22H23BrN4O3S2
Molecular Weight535.49 g/mol
Exact Mass534.04
IUPAC Name2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CSc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C22H23BrN4O3S2/c23-18-8-6-17(7-9-18)21-25-26-22(27(21)12-10-16-4-2-1-3-5-16)31-14-20(28)24-19-11-13-32(29,30)15-19/h1-9,19H,10-15H2,(H,24,28)
InChIKeyNNJCPZBFHDYVHY-UHFFFAOYSA-N
XLogP3.35
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 5217294) is 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide is O=C(CSc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is NNJCPZBFHDYVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O3S2/c23-18-8-6-17(7-9-18)21-25-26-22(27(21)12-10-16-4-2-1-3-5-16)31-14-20(28)24-19-11-13-32(29,30)15-19/h1-9,19H,10-15H2,(H,24,28).
What are the key properties of 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 535.49 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 5217294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).