N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide

C19H16BrClFN5O2S — CID 1298696

IUPACN-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide
SMILESCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C19H16BrClFN5O2S/c1-27-16(9-23-18(29)12-4-2-3-5-13(12)21)25-26-19(27)30-10-17(28)24-15-7-6-11(20)8-14(15)22/h2-8H,9-10H2,1H3,(H,23,29)(H,24,28)
InChIKeyQITOXNLYHQSPRT-UHFFFAOYSA-N
MW512.79 g/mol
LogP4.03
Rot. Bonds7

About N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide

N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide (PubChem CID 1298696) has the molecular formula C19H16BrClFN5O2S and a molecular weight of 512.79 g/mol. Its IUPAC name is N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide
PubChem CID1298696
Molecular FormulaC19H16BrClFN5O2S
Molecular Weight512.79 g/mol
Exact Mass510.99
IUPAC NameN-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide
SMILESCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C19H16BrClFN5O2S/c1-27-16(9-23-18(29)12-4-2-3-5-13(12)21)25-26-19(27)30-10-17(28)24-15-7-6-11(20)8-14(15)22/h2-8H,9-10H2,1H3,(H,23,29)(H,24,28)
InChIKeyQITOXNLYHQSPRT-UHFFFAOYSA-N
XLogP4.03
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.79
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2233061
N-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
CID 126371425
2-chloro-N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126340463
2-chloro-N-[[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360843
N-[[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 126350000
2-bromo-N-[[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2220000
N-[[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126335799
N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16541604
2-bromo-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5209807
N-[3-(4-bromo-2-fluoroanilino)-3-oxopropyl]-2-chlorobenzamide
CID 7959132
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126070019
N-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide
CID 126352242

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide?
The IUPAC name of N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide (CID 1298696) is N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide.
What is the SMILES notation for N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide?
The canonical SMILES for N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide is Cn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide?
The InChIKey is QITOXNLYHQSPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClFN5O2S/c1-27-16(9-23-18(29)12-4-2-3-5-13(12)21)25-26-19(27)30-10-17(28)24-15-7-6-11(20)8-14(15)22/h2-8H,9-10H2,1H3,(H,23,29)(H,24,28).
What are the key properties of N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide?
N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide has a molecular weight of 512.79 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide is sourced from PubChem (CID 1298696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).