2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide

C16H12BrFN4OS — CID 2087888

IUPAC2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESO=C(CSc1n[nH]c(-c2ccccc2Br)n1)Nc1cccc(F)c1
InChIInChI=1S/C16H12BrFN4OS/c17-13-7-2-1-6-12(13)15-20-16(22-21-15)24-9-14(23)19-11-5-3-4-10(18)8-11/h1-8H,9H2,(H,19,23)(H,20,21,22)
InChIKeyBQTKXILRIQCXJQ-UHFFFAOYSA-N
MW407.27 g/mol
LogP4.10
Rot. Bonds5

About 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide

2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide (PubChem CID 2087888) has the molecular formula C16H12BrFN4OS and a molecular weight of 407.27 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
PubChem CID2087888
Molecular FormulaC16H12BrFN4OS
Molecular Weight407.27 g/mol
Exact Mass405.99
IUPAC Name2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESO=C(CSc1n[nH]c(-c2ccccc2Br)n1)Nc1cccc(F)c1
InChIInChI=1S/C16H12BrFN4OS/c17-13-7-2-1-6-12(13)15-20-16(22-21-15)24-9-14(23)19-11-5-3-4-10(18)8-11/h1-8H,9H2,(H,19,23)(H,20,21,22)
InChIKeyBQTKXILRIQCXJQ-UHFFFAOYSA-N
XLogP4.10
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-fluorophenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398319
N-(3-acetamidophenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41219765
N-(4-bromo-3-methylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41237363
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 33395570
2-[[5-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006327
N-(2-benzylphenyl)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2085565
2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 92644752
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3552871
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide
CID 8809393
N-(3-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4803483
2-[[5-(5-fluoro-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006010
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1251080

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide (CID 2087888) is 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide is O=C(CSc1n[nH]c(-c2ccccc2Br)n1)Nc1cccc(F)c1.
What is the InChIKey of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The InChIKey is BQTKXILRIQCXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN4OS/c17-13-7-2-1-6-12(13)15-20-16(22-21-15)24-9-14(23)19-11-5-3-4-10(18)8-11/h1-8H,9H2,(H,19,23)(H,20,21,22).
What are the key properties of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide has a molecular weight of 407.27 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 2087888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).