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

C26H16Br2FN5OS2 — CID 155511451

IUPAC2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C26H16Br2FN5OS2/c27-18-7-1-16(2-8-18)23-24(17-3-9-19(28)10-4-17)33-34-26(32-23)37-14-22(35)31-25-30-21(13-36-25)15-5-11-20(29)12-6-15/h1-13H,14H2,(H,30,31,35)
InChIKeyIEKOBSZPFZCOMG-UHFFFAOYSA-N
MW657.39 g/mol
LogP7.72
Rot. Bonds7

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

2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 155511451) has the molecular formula C26H16Br2FN5OS2 and a molecular weight of 657.39 g/mol. Its IUPAC name is 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-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-fluorophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID155511451
Molecular FormulaC26H16Br2FN5OS2
Molecular Weight657.39 g/mol
Exact Mass654.91
IUPAC Name2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C26H16Br2FN5OS2/c27-18-7-1-16(2-8-18)23-24(17-3-9-19(28)10-4-17)33-34-26(32-23)37-14-22(35)31-25-30-21(13-36-25)15-5-11-20(29)12-6-15/h1-13H,14H2,(H,30,31,35)
InChIKeyIEKOBSZPFZCOMG-UHFFFAOYSA-N
XLogP7.72
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.39
LogP ≤ 57.72
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-fluorophenyl)-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-fluorophenyl)-1,3-thiazol-2-yl]acetamide (CID 155511451) is 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-1,3-thiazol-2-yl]acetamide is O=C(CSc1nnc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is IEKOBSZPFZCOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Br2FN5OS2/c27-18-7-1-16(2-8-18)23-24(17-3-9-19(28)10-4-17)33-34-26(32-23)37-14-22(35)31-25-30-21(13-36-25)15-5-11-20(29)12-6-15/h1-13H,14H2,(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-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 657.39 g/mol, XLogP of 7.72, 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-fluorophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 155511451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).