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

C10H9BrFN5OS — CID 7977899

IUPAC2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
SMILESNn1cnnc1SCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C10H9BrFN5OS/c11-6-1-2-8(7(12)3-6)15-9(18)4-19-10-16-14-5-17(10)13/h1-3,5H,4,13H2,(H,15,18)
InChIKeyDYTCORIMGQADPE-UHFFFAOYSA-N
MW346.19 g/mol
LogP1.62
Rot. Bonds4

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

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide (PubChem CID 7977899) has the molecular formula C10H9BrFN5OS and a molecular weight of 346.19 g/mol. Its IUPAC name is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
PubChem CID7977899
Molecular FormulaC10H9BrFN5OS
Molecular Weight346.19 g/mol
Exact Mass344.97
IUPAC Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
SMILESNn1cnnc1SCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C10H9BrFN5OS/c11-6-1-2-8(7(12)3-6)15-9(18)4-19-10-16-14-5-17(10)13/h1-3,5H,4,13H2,(H,15,18)
InChIKeyDYTCORIMGQADPE-UHFFFAOYSA-N
XLogP1.62
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)propanamide
CID 8949236
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 724543
N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2351076
N-(4-bromo-2-fluorophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16520358
N-(4-bromo-2-fluorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2197190
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 3898863
N-(4-bromo-2-fluorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 2610371
N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16541604
2-(4-amino-3-fluorophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
CID 79129889
N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8987716
N-(4-bromo-2-fluorophenyl)-2-[[5-[(3-methylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 19586424
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
CID 859356

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
The IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide (CID 7977899) is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
The canonical SMILES for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide is Nn1cnnc1SCC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
The InChIKey is DYTCORIMGQADPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN5OS/c11-6-1-2-8(7(12)3-6)15-9(18)4-19-10-16-14-5-17(10)13/h1-3,5H,4,13H2,(H,15,18).
What are the key properties of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide has a molecular weight of 346.19 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide is sourced from PubChem (CID 7977899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).