(2S)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C10H8BrFN4OS — CID 95776290

IUPAC(2S)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESNC(=O)[C@@H](Sc1ncn[nH]1)c1ccc(Br)cc1F
InChIInChI=1S/C10H8BrFN4OS/c11-5-1-2-6(7(12)3-5)8(9(13)17)18-10-14-4-15-16-10/h1-4,8H,(H2,13,17)(H,14,15,16)/t8-/m0/s1
InChIKeyUPMQCESTXBPUFZ-QMMMGPOBSA-N
MW331.17 g/mol
LogP2.03
Rot. Bonds4

About (2S)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

(2S)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 95776290) has the molecular formula C10H8BrFN4OS and a molecular weight of 331.17 g/mol. Its IUPAC name is (2S)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound Name(2S)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID95776290
Molecular FormulaC10H8BrFN4OS
Molecular Weight331.17 g/mol
Exact Mass329.96
IUPAC Name(2S)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESNC(=O)[C@@H](Sc1ncn[nH]1)c1ccc(Br)cc1F
InChIInChI=1S/C10H8BrFN4OS/c11-5-1-2-6(7(12)3-5)8(9(13)17)18-10-14-4-15-16-10/h1-4,8H,(H2,13,17)(H,14,15,16)/t8-/m0/s1
InChIKeyUPMQCESTXBPUFZ-QMMMGPOBSA-N
XLogP2.03
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 95598663
(2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 99810842
2-(4-bromo-2-fluorophenyl)-2-hydroxyacetamide
CID 62225649
N-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2343370
(2S)-2-(4-bromo-2-fluorophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 99810836
(2S)-N-(2,5-difluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 41112407
2-(4-bromo-2-fluorophenyl)propanoic acid
CID 67119220
2-(4-bromo-2-fluorophenyl)-2-[4-(2-hydroxyethyl)triazol-1-yl]acetamide
CID 146104009
2-(4-bromo-2-fluorophenyl)-2-(cyclopentylamino)acetamide
CID 54894373
[4-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine
CID 63805586
ethyl (2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
CID 720627
2-(4-bromo-2-fluorophenyl)-2-(cyclohexylamino)acetamide
CID 54894057

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of (2S)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 95776290) is (2S)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for (2S)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for (2S)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is NC(=O)[C@@H](Sc1ncn[nH]1)c1ccc(Br)cc1F.
What is the InChIKey of (2S)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is UPMQCESTXBPUFZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H8BrFN4OS/c11-5-1-2-6(7(12)3-5)8(9(13)17)18-10-14-4-15-16-10/h1-4,8H,(H2,13,17)(H,14,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
(2S)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 331.17 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 95776290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).