(2S)-2-(2-bromo-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide

C11H10BrFN4O2 — CID 92861794

IUPAC(2S)-2-(2-bromo-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESC[C@H](Oc1ccc(F)cc1Br)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C11H10BrFN4O2/c1-6(10(18)16-11-14-5-15-17-11)19-9-3-2-7(13)4-8(9)12/h2-6H,1H3,(H2,14,15,16,17,18)/t6-/m0/s1
InChIKeyJZOAEATVCKFUPS-LURJTMIESA-N
MW329.13 g/mol
LogP2.11
Rot. Bonds4

About (2S)-2-(2-bromo-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide

(2S)-2-(2-bromo-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide (PubChem CID 92861794) has the molecular formula C11H10BrFN4O2 and a molecular weight of 329.13 g/mol. Its IUPAC name is (2S)-2-(2-bromo-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(2-bromo-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide
PubChem CID92861794
Molecular FormulaC11H10BrFN4O2
Molecular Weight329.13 g/mol
Exact Mass328.00
IUPAC Name(2S)-2-(2-bromo-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESC[C@H](Oc1ccc(F)cc1Br)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C11H10BrFN4O2/c1-6(10(18)16-11-14-5-15-17-11)19-9-3-2-7(13)4-8(9)12/h2-6H,1H3,(H2,14,15,16,17,18)/t6-/m0/s1
InChIKeyJZOAEATVCKFUPS-LURJTMIESA-N
XLogP2.11
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2-chlorophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 30863929
(2R)-2-(2-bromo-4-fluorophenoxy)-N-(2-chlorophenyl)propanamide
CID 8728698
(2S)-2-(2-bromo-4-fluorophenoxy)-N-(3,4-dimethoxyphenyl)propanamide
CID 8728755
(2S)-2-(2-bromo-4-fluorophenoxy)-N-(5-chloro-2-methylphenyl)propanamide
CID 8728791
2-(2-bromo-4-fluorophenoxy)-N-cyclopentylpropanamide
CID 43083012
2-(2-bromo-4-fluorophenoxy)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]propanamide
CID 112823646
2-(2-bromo-4-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 43077866
2-(2-bromo-4-fluorophenoxy)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 42990443
N-(3-aminobutyl)-2-(2-bromo-4-fluorophenoxy)propanamide
CID 119496943
2-(2-bromo-4-fluorophenoxy)-N-(3-chloro-4-fluorophenyl)propanamide
CID 18280186
2-(2-bromo-4-fluorophenoxy)-N-[4-(4-fluorophenoxy)butyl]propanamide
CID 55685733
2-(2-bromo-4-fluorophenoxy)-N-pentan-2-ylpropanamide
CID 43112360

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-bromo-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide?
The IUPAC name of (2S)-2-(2-bromo-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide (CID 92861794) is (2S)-2-(2-bromo-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-(2-bromo-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-(2-bromo-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide is C[C@H](Oc1ccc(F)cc1Br)C(=O)Nc1ncn[nH]1.
What is the InChIKey of (2S)-2-(2-bromo-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide?
The InChIKey is JZOAEATVCKFUPS-LURJTMIESA-N. The full InChI is InChI=1S/C11H10BrFN4O2/c1-6(10(18)16-11-14-5-15-17-11)19-9-3-2-7(13)4-8(9)12/h2-6H,1H3,(H2,14,15,16,17,18)/t6-/m0/s1.
What are the key properties of (2S)-2-(2-bromo-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide?
(2S)-2-(2-bromo-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide has a molecular weight of 329.13 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-bromo-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide is sourced from PubChem (CID 92861794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).