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

C17H11BrCl2F2N4OS — CID 126355383

IUPACN-(2-bromo-4,6-difluorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H11BrCl2F2N4OS/c1-26-16(10-3-2-8(19)4-12(10)20)24-25-17(26)28-7-14(27)23-15-11(18)5-9(21)6-13(15)22/h2-6H,7H2,1H3,(H,23,27)
InChIKeyQXUWXKLMTOIKER-UHFFFAOYSA-N
MW508.18 g/mol
LogP5.56
Rot. Bonds5

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

N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126355383) has the molecular formula C17H11BrCl2F2N4OS and a molecular weight of 508.18 g/mol. Its IUPAC name is N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4,6-difluorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID126355383
Molecular FormulaC17H11BrCl2F2N4OS
Molecular Weight508.18 g/mol
Exact Mass505.92
IUPAC NameN-(2-bromo-4,6-difluorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H11BrCl2F2N4OS/c1-26-16(10-3-2-8(19)4-12(10)20)24-25-17(26)28-7-14(27)23-15-11(18)5-9(21)6-13(15)22/h2-6H,7H2,1H3,(H,23,27)
InChIKeyQXUWXKLMTOIKER-UHFFFAOYSA-N
XLogP5.56
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.18
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-3-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126369170
N-[(1R)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126367320
2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 5042062
2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 17301272
2-[[5-(2-bromo-4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114024661
N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2234276
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2042261
2-[[5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018402
N-[[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126359395
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 2197381
2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3137620
ethyl 5-acetyl-2-[[2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 126166917

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126355383) is N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QXUWXKLMTOIKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrCl2F2N4OS/c1-26-16(10-3-2-8(19)4-12(10)20)24-25-17(26)28-7-14(27)23-15-11(18)5-9(21)6-13(15)22/h2-6H,7H2,1H3,(H,23,27).
What are the key properties of N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 508.18 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 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-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126355383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).