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

C26H17Br2N5OS2 — CID 155565007

IUPAC2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1nnc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C26H17Br2N5OS2/c27-19-10-6-17(7-11-19)23-24(18-8-12-20(28)13-9-18)32-33-26(31-23)36-15-22(34)30-25-29-21(14-35-25)16-4-2-1-3-5-16/h1-14H,15H2,(H,29,30,34)
InChIKeyCLNXQMAMVALPRQ-UHFFFAOYSA-N
MW639.40 g/mol
LogP7.58
Rot. Bonds7

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

2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 155565007) has the molecular formula C26H17Br2N5OS2 and a molecular weight of 639.40 g/mol. Its IUPAC name is 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID155565007
Molecular FormulaC26H17Br2N5OS2
Molecular Weight639.40 g/mol
Exact Mass636.92
IUPAC Name2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1nnc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C26H17Br2N5OS2/c27-19-10-6-17(7-11-19)23-24(18-8-12-20(28)13-9-18)32-33-26(31-23)36-15-22(34)30-25-29-21(14-35-25)16-4-2-1-3-5-16/h1-14H,15H2,(H,29,30,34)
InChIKeyCLNXQMAMVALPRQ-UHFFFAOYSA-N
XLogP7.58
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.40
LogP ≤ 57.58
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-phenyl-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-phenyl-1,3-thiazol-2-yl)acetamide (CID 155565007) is 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-phenyl-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-phenyl-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-phenyl-1,3-thiazol-2-yl)acetamide is O=C(CSc1nnc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is CLNXQMAMVALPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Br2N5OS2/c27-19-10-6-17(7-11-19)23-24(18-8-12-20(28)13-9-18)32-33-26(31-23)36-15-22(34)30-25-29-21(14-35-25)16-4-2-1-3-5-16/h1-14H,15H2,(H,29,30,34).
What are the key properties of 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 639.40 g/mol, XLogP of 7.58, 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-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 155565007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).