(2S)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide

C13H14BrFN4O — CID 94184107

IUPAC(2S)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](C(=O)NCCc1ccc(F)c(Br)c1)n1cncn1
InChIInChI=1S/C13H14BrFN4O/c1-9(19-8-16-7-18-19)13(20)17-5-4-10-2-3-12(15)11(14)6-10/h2-3,6-9H,4-5H2,1H3,(H,17,20)/t9-/m0/s1
InChIKeyWTYFQGZLAHQFHM-VIFPVBQESA-N
MW341.18 g/mol
LogP2.10
Rot. Bonds5

About (2S)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide

(2S)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 94184107) has the molecular formula C13H14BrFN4O and a molecular weight of 341.18 g/mol. Its IUPAC name is (2S)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID94184107
Molecular FormulaC13H14BrFN4O
Molecular Weight341.18 g/mol
Exact Mass340.03
IUPAC Name(2S)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](C(=O)NCCc1ccc(F)c(Br)c1)n1cncn1
InChIInChI=1S/C13H14BrFN4O/c1-9(19-8-16-7-18-19)13(20)17-5-4-10-2-3-12(15)11(14)6-10/h2-3,6-9H,4-5H2,1H3,(H,17,20)/t9-/m0/s1
InChIKeyWTYFQGZLAHQFHM-VIFPVBQESA-N
XLogP2.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34947799
(2S)-2-amino-N-[2-(3-bromo-4-fluorophenyl)ethyl]propanamide
CID 119299748
(2R)-2-amino-N-[2-(3-bromo-4-fluorophenyl)ethyl]propanamide
CID 119299762
(2S)-N-[2-(4-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34950233
3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]ethyl]benzoic acid
CID 63793859
(2R)-2-(1,2,4-triazol-1-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide
CID 94029323
N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119742387
N-[(4-bromophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 61400915
N-(2-bromo-4-chlorophenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 81028083
N-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 51101426
(2S)-N-[(2-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34950323
N-(2-hydroxyethyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 43417459

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 94184107) is (2S)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide is C[C@@H](C(=O)NCCc1ccc(F)c(Br)c1)n1cncn1.
What is the InChIKey of (2S)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is WTYFQGZLAHQFHM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14BrFN4O/c1-9(19-8-16-7-18-19)13(20)17-5-4-10-2-3-12(15)11(14)6-10/h2-3,6-9H,4-5H2,1H3,(H,17,20)/t9-/m0/s1.
What are the key properties of (2S)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
(2S)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 341.18 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 94184107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).