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

C10H8BrFN4OS — CID 95776291

IUPAC(2R)-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-/m1/s1
InChIKeyUPMQCESTXBPUFZ-MRVPVSSYSA-N
MW331.17 g/mol
LogP2.03
Rot. Bonds4

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

(2R)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 95776291) has the molecular formula C10H8BrFN4OS and a molecular weight of 331.17 g/mol. Its IUPAC name is (2R)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound Name(2R)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID95776291
Molecular FormulaC10H8BrFN4OS
Molecular Weight331.17 g/mol
Exact Mass329.96
IUPAC Name(2R)-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-/m1/s1
InChIKeyUPMQCESTXBPUFZ-MRVPVSSYSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of (2R)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 95776291) is (2R)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for (2R)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for (2R)-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 (2R)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is UPMQCESTXBPUFZ-MRVPVSSYSA-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-/m1/s1.
What are the key properties of (2R)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
(2R)-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 (2R)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 95776291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).