2-[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide

C19H17BrFN5O2S — CID 6495469

IUPAC2-[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
SMILESCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccccc1Br
InChIInChI=1S/C19H17BrFN5O2S/c1-26-16(10-17(27)23-15-9-5-3-7-13(15)21)24-25-19(26)29-11-18(28)22-14-8-4-2-6-12(14)20/h2-9H,10-11H2,1H3,(H,22,28)(H,23,27)
InChIKeyBWCSDAZXMVMUKC-UHFFFAOYSA-N
MW478.35 g/mol
LogP3.63
Rot. Bonds7

About 2-[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide

2-[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 6495469) has the molecular formula C19H17BrFN5O2S and a molecular weight of 478.35 g/mol. Its IUPAC name is 2-[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
PubChem CID6495469
Molecular FormulaC19H17BrFN5O2S
Molecular Weight478.35 g/mol
Exact Mass477.03
IUPAC Name2-[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
SMILESCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccccc1Br
InChIInChI=1S/C19H17BrFN5O2S/c1-26-16(10-17(27)23-15-9-5-3-7-13(15)21)24-25-19(26)29-11-18(28)22-14-8-4-2-6-12(14)20/h2-9H,10-11H2,1H3,(H,22,28)(H,23,27)
InChIKeyBWCSDAZXMVMUKC-UHFFFAOYSA-N
XLogP3.63
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-bromo-4-methylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1296487
2-({4-ethyl-5-[(ethylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-(4-fluorophenyl)acetamide
CID 2231699
N-(2-bromophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073043
N-(2-bromo-4-methyl-phenyl)-2-[[5-ethyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073601
N-(2-bromo-4-methyl-phenyl)-2-[[4-(p-tolyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073609
N-(2-bromo-4-methyl-phenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4713720
2-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 857023
2-{5-[(2-anilino-2-oxoethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N-(4-methylphenyl)acetamide
CID 986416
2-[(4-amino-5-cyclohexyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide
CID 1994388
N-(2-fluorophenyl)-2-(4-methyl-5-{[2-(4-morpholinyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)acetamide
CID 2994176
2-[(4-ethyl-5-{2-[(4-fluorophenyl)amino]-2-oxoethyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3164774
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3215023

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide (CID 6495469) is 2-[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide is Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccccc1Br.
What is the InChIKey of 2-[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is BWCSDAZXMVMUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN5O2S/c1-26-16(10-17(27)23-15-9-5-3-7-13(15)21)24-25-19(26)29-11-18(28)22-14-8-4-2-6-12(14)20/h2-9H,10-11H2,1H3,(H,22,28)(H,23,27).
What are the key properties of 2-[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
2-[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 478.35 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 6495469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).