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

C10H9BrFN5OS — CID 1265137

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
SMILESNc1nc(SCC(=O)Nc2ccc(Br)cc2F)n[nH]1
InChIInChI=1S/C10H9BrFN5OS/c11-5-1-2-7(6(12)3-5)14-8(18)4-19-10-15-9(13)16-17-10/h1-3H,4H2,(H,14,18)(H3,13,15,16,17)
InChIKeyHPTKUNBRMWQYJV-UHFFFAOYSA-N
MW346.19 g/mol
LogP2.02
Rot. Bonds4

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide (PubChem CID 1265137) has the molecular formula C10H9BrFN5OS and a molecular weight of 346.19 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
PubChem CID1265137
Molecular FormulaC10H9BrFN5OS
Molecular Weight346.19 g/mol
Exact Mass344.97
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
SMILESNc1nc(SCC(=O)Nc2ccc(Br)cc2F)n[nH]1
InChIInChI=1S/C10H9BrFN5OS/c11-5-1-2-7(6(12)3-5)14-8(18)4-19-10-15-9(13)16-17-10/h1-3H,4H2,(H,14,18)(H3,13,15,16,17)
InChIKeyHPTKUNBRMWQYJV-UHFFFAOYSA-N
XLogP2.02
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2364876
N-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2343370
2-[(5-amino-1H-1,2,4-triazol-3-yl)thio]-N-(2-bromo-4-nitrophenyl)acetamide
CID 3304841
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 2439139
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dibromophenyl)acetamide
CID 4143032
N-(2,4-dibromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 5074820
2-((4-Amino-5-tert-butyl-4H-1,2,4-triazol-3-YL)thio)-N-(4-bromophenyl)acetamide
CID 3708790
N-(4-Bromophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 593620
N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2380749
N-(2-bromo-4,6-difluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2411392
N-(4-bromophenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide
CID 598836
2-(4H-1,2,4-triazol-3-ylthio)-N-(2-fluorophenyl)acetamide
CID 712244

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide (CID 1265137) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide is Nc1nc(SCC(=O)Nc2ccc(Br)cc2F)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
The InChIKey is HPTKUNBRMWQYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN5OS/c11-5-1-2-7(6(12)3-5)14-8(18)4-19-10-15-9(13)16-17-10/h1-3H,4H2,(H,14,18)(H3,13,15,16,17).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide has a molecular weight of 346.19 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide is sourced from PubChem (CID 1265137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).