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

C26H16Br3N5OS2 — CID 155552997

IUPAC2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C26H16Br3N5OS2/c27-18-7-1-15(2-8-18)21-13-36-25(30-21)31-22(35)14-37-26-32-23(16-3-9-19(28)10-4-16)24(33-34-26)17-5-11-20(29)12-6-17/h1-13H,14H2,(H,30,31,35)
InChIKeyPGTWMZWEZXBLRZ-UHFFFAOYSA-N
MW718.29 g/mol
LogP8.35
Rot. Bonds7

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

2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 155552997) has the molecular formula C26H16Br3N5OS2 and a molecular weight of 718.29 g/mol. Its IUPAC name is 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-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-bromophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID155552997
Molecular FormulaC26H16Br3N5OS2
Molecular Weight718.29 g/mol
Exact Mass714.83
IUPAC Name2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C26H16Br3N5OS2/c27-18-7-1-15(2-8-18)21-13-36-25(30-21)31-22(35)14-37-26-32-23(16-3-9-19(28)10-4-16)24(33-34-26)17-5-11-20(29)12-6-17/h1-13H,14H2,(H,30,31,35)
InChIKeyPGTWMZWEZXBLRZ-UHFFFAOYSA-N
XLogP8.35
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.29
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-((5,6-DI-PH-1,2,4-Triazin-3-YL)thio)-N-(5-ET-1,3,4-thiadiazol-2-YL)acetamide
CID 6402818
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 6411033
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 6403210
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 6407588
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 6415895
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 13397330
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
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
2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 155522925
2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 155526933
2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 155527615
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 155533843

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-bromophenyl)-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-bromophenyl)-1,3-thiazol-2-yl]acetamide (CID 155552997) is 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-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-bromophenyl)-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-bromophenyl)-1,3-thiazol-2-yl]acetamide is O=C(CSc1nnc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is PGTWMZWEZXBLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Br3N5OS2/c27-18-7-1-15(2-8-18)21-13-36-25(30-21)31-22(35)14-37-26-32-23(16-3-9-19(28)10-4-16)24(33-34-26)17-5-11-20(29)12-6-17/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-bromophenyl)-1,3-thiazol-2-yl]acetamide?
2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 718.29 g/mol, XLogP of 8.35, 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-bromophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 155552997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).