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

C18H15BrF2N4O2S — CID 1291180

IUPACN-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2C)cc1
InChIInChI=1S/C18H15BrF2N4O2S/c1-25-17(10-3-5-12(27-2)6-4-10)23-24-18(25)28-9-15(26)22-16-13(19)7-11(20)8-14(16)21/h3-8H,9H2,1-2H3,(H,22,26)
InChIKeyDTVCGBAZBYVUER-UHFFFAOYSA-N
MW469.31 g/mol
LogP4.26
Rot. Bonds6

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

N-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1291180) has the molecular formula C18H15BrF2N4O2S and a molecular weight of 469.31 g/mol. Its IUPAC name is N-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1291180
Molecular FormulaC18H15BrF2N4O2S
Molecular Weight469.31 g/mol
Exact Mass468.01
IUPAC NameN-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2C)cc1
InChIInChI=1S/C18H15BrF2N4O2S/c1-25-17(10-3-5-12(27-2)6-4-10)23-24-18(25)28-9-15(26)22-16-13(19)7-11(20)8-14(16)21/h3-8H,9H2,1-2H3,(H,22,26)
InChIKeyDTVCGBAZBYVUER-UHFFFAOYSA-N
XLogP4.26
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.31
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1291180) is N-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2C)cc1.
What is the InChIKey of N-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DTVCGBAZBYVUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF2N4O2S/c1-25-17(10-3-5-12(27-2)6-4-10)23-24-18(25)28-9-15(26)22-16-13(19)7-11(20)8-14(16)21/h3-8H,9H2,1-2H3,(H,22,26).
What are the key properties of N-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 469.31 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1291180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).