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

C26H18FN5OS2 — CID 6415895

IUPAC2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C26H18FN5OS2/c27-20-13-11-17(12-14-20)21-15-34-25(28-21)29-22(33)16-35-26-30-23(18-7-3-1-4-8-18)24(31-32-26)19-9-5-2-6-10-19/h1-15H,16H2,(H,28,29,33)
InChIKeyQFQRKXQJWDAHIN-UHFFFAOYSA-N
MW499.60 g/mol
LogP6.20
Rot. Bonds7

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

2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 6415895) has the molecular formula C26H18FN5OS2 and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID6415895
Molecular FormulaC26H18FN5OS2
Molecular Weight499.60 g/mol
Exact Mass499.09
IUPAC Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C26H18FN5OS2/c27-20-13-11-17(12-14-20)21-15-34-25(28-21)29-22(33)16-35-26-30-23(18-7-3-1-4-8-18)24(31-32-26)19-9-5-2-6-10-19/h1-15H,16H2,(H,28,29,33)
InChIKeyQFQRKXQJWDAHIN-UHFFFAOYSA-N
XLogP6.20
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide (CID 6415895) is 2-[(5,6-diphenyl-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-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide is O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is QFQRKXQJWDAHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN5OS2/c27-20-13-11-17(12-14-20)21-15-34-25(28-21)29-22(33)16-35-26-30-23(18-7-3-1-4-8-18)24(31-32-26)19-9-5-2-6-10-19/h1-15H,16H2,(H,28,29,33).
What are the key properties of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 499.60 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 6415895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).