N-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H13BrF2N4O2S — CID 2215117

IUPACN-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)Nc3c(F)cc(F)cc3Br)n[nH]2)cc1
InChIInChI=1S/C17H13BrF2N4O2S/c1-26-11-4-2-9(3-5-11)16-22-17(24-23-16)27-8-14(25)21-15-12(18)6-10(19)7-13(15)20/h2-7H,8H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyGATUJGSGQJPDQY-UHFFFAOYSA-N
MW455.28 g/mol
LogP4.25
Rot. Bonds6

About N-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2215117) has the molecular formula C17H13BrF2N4O2S and a molecular weight of 455.28 g/mol. Its IUPAC name is N-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2215117
Molecular FormulaC17H13BrF2N4O2S
Molecular Weight455.28 g/mol
Exact Mass453.99
IUPAC NameN-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)Nc3c(F)cc(F)cc3Br)n[nH]2)cc1
InChIInChI=1S/C17H13BrF2N4O2S/c1-26-11-4-2-9(3-5-11)16-22-17(24-23-16)27-8-14(25)21-15-12(18)6-10(19)7-13(15)20/h2-7H,8H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyGATUJGSGQJPDQY-UHFFFAOYSA-N
XLogP4.25
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.28
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2215117) is N-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nc(SCC(=O)Nc3c(F)cc(F)cc3Br)n[nH]2)cc1.
What is the InChIKey of N-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GATUJGSGQJPDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF2N4O2S/c1-26-11-4-2-9(3-5-11)16-22-17(24-23-16)27-8-14(25)21-15-12(18)6-10(19)7-13(15)20/h2-7H,8H2,1H3,(H,21,25)(H,22,23,24).
What are the key properties of N-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 455.28 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2215117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).