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

C26H16BrF2N5OS2 — CID 155553123

IUPAC2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C26H16BrF2N5OS2/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)
InChIKeyRMGRIDABYMPRQQ-UHFFFAOYSA-N
MW596.48 g/mol
LogP7.10
Rot. Bonds7

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

2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 155553123) has the molecular formula C26H16BrF2N5OS2 and a molecular weight of 596.48 g/mol. Its IUPAC name is 2-[[5,6-bis(4-fluorophenyl)-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-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID155553123
Molecular FormulaC26H16BrF2N5OS2
Molecular Weight596.48 g/mol
Exact Mass594.99
IUPAC Name2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C26H16BrF2N5OS2/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)
InChIKeyRMGRIDABYMPRQQ-UHFFFAOYSA-N
XLogP7.10
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.48
LogP ≤ 57.10
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-fluorophenyl)-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-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide (CID 155553123) is 2-[[5,6-bis(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide is O=C(CSc1nnc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is RMGRIDABYMPRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16BrF2N5OS2/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-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide?
2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 596.48 g/mol, XLogP of 7.10, 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-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 155553123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).