2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide

C26H19N5O3S — CID 55732033

IUPAC2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccccc1-c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C26H19N5O3S/c32-23(16-31-21-14-6-10-17-11-7-15-22(24(17)21)35(31,33)34)27-20-13-5-4-12-19(20)26-28-25(29-30-26)18-8-2-1-3-9-18/h1-15H,16H2,(H,27,32)(H,28,29,30)
InChIKeyWMOZWGVNIIHKQK-UHFFFAOYSA-N
MW481.54 g/mol
LogP4.44
Rot. Bonds5

About 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide

2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide (PubChem CID 55732033) has the molecular formula C26H19N5O3S and a molecular weight of 481.54 g/mol. Its IUPAC name is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide
PubChem CID55732033
Molecular FormulaC26H19N5O3S
Molecular Weight481.54 g/mol
Exact Mass481.12
IUPAC Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccccc1-c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C26H19N5O3S/c32-23(16-31-21-14-6-10-17-11-7-15-22(24(17)21)35(31,33)34)27-20-13-5-4-12-19(20)26-28-25(29-30-26)18-8-2-1-3-9-18/h1-15H,16H2,(H,27,32)(H,28,29,30)
InChIKeyWMOZWGVNIIHKQK-UHFFFAOYSA-N
XLogP4.44
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide?
The IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide (CID 55732033) is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide.
What is the SMILES notation for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide?
The canonical SMILES for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide is O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccccc1-c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide?
The InChIKey is WMOZWGVNIIHKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O3S/c32-23(16-31-21-14-6-10-17-11-7-15-22(24(17)21)35(31,33)34)27-20-13-5-4-12-19(20)26-28-25(29-30-26)18-8-2-1-3-9-18/h1-15H,16H2,(H,27,32)(H,28,29,30).
What are the key properties of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide?
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide has a molecular weight of 481.54 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide is sourced from PubChem (CID 55732033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).