2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide

C27H19Br2N5OS2 — CID 155510527

IUPAC2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccc(Br)cc4)c(-c4ccc(Br)cc4)n3)n2)cc1
InChIInChI=1S/C27H19Br2N5OS2/c1-16-2-4-17(5-3-16)22-14-36-26(30-22)31-23(35)15-37-27-32-24(18-6-10-20(28)11-7-18)25(33-34-27)19-8-12-21(29)13-9-19/h2-14H,15H2,1H3,(H,30,31,35)
InChIKeyWPHXIHMOBLDREL-UHFFFAOYSA-N
MW653.43 g/mol
LogP7.89
Rot. Bonds7

About 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide

2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 155510527) has the molecular formula C27H19Br2N5OS2 and a molecular weight of 653.43 g/mol. Its IUPAC name is 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID155510527
Molecular FormulaC27H19Br2N5OS2
Molecular Weight653.43 g/mol
Exact Mass650.94
IUPAC Name2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccc(Br)cc4)c(-c4ccc(Br)cc4)n3)n2)cc1
InChIInChI=1S/C27H19Br2N5OS2/c1-16-2-4-17(5-3-16)22-14-36-26(30-22)31-23(35)15-37-27-32-24(18-6-10-20(28)11-7-18)25(33-34-27)19-8-12-21(29)13-9-19/h2-14H,15H2,1H3,(H,30,31,35)
InChIKeyWPHXIHMOBLDREL-UHFFFAOYSA-N
XLogP7.89
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.43
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide (CID 155510527) is 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide is Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccc(Br)cc4)c(-c4ccc(Br)cc4)n3)n2)cc1.
What is the InChIKey of 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is WPHXIHMOBLDREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Br2N5OS2/c1-16-2-4-17(5-3-16)22-14-36-26(30-22)31-23(35)15-37-27-32-24(18-6-10-20(28)11-7-18)25(33-34-27)19-8-12-21(29)13-9-19/h2-14H,15H2,1H3,(H,30,31,35).
What are the key properties of 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 653.43 g/mol, XLogP of 7.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 155510527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).