(1S)-1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine

C13H17BrN4O — CID 79013822

IUPAC(1S)-1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
SMILESCCn1ncnc1COc1ccc(Br)cc1[C@H](C)N
InChIInChI=1S/C13H17BrN4O/c1-3-18-13(16-8-17-18)7-19-12-5-4-10(14)6-11(12)9(2)15/h4-6,8-9H,3,7,15H2,1-2H3/t9-/m0/s1
InChIKeyCOXQRRVHDWKJJW-VIFPVBQESA-N
MW325.21 g/mol
LogP2.66
Rot. Bonds5

About (1S)-1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine

(1S)-1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine (PubChem CID 79013822) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is (1S)-1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
PubChem CID79013822
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC Name(1S)-1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
SMILESCCn1ncnc1COc1ccc(Br)cc1[C@H](C)N
InChIInChI=1S/C13H17BrN4O/c1-3-18-13(16-8-17-18)7-19-12-5-4-10(14)6-11(12)9(2)15/h4-6,8-9H,3,7,15H2,1-2H3/t9-/m0/s1
InChIKeyCOXQRRVHDWKJJW-VIFPVBQESA-N
XLogP2.66
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine with MolForge

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Related Compounds

(1R)-1-[5-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 79013815
(1S)-1-[4-bromo-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]ethanamine
CID 102946997
1-[5-bromo-2-[(1-ethylimidazol-2-yl)methoxy]phenyl]ethanamine
CID 55109188
(1R)-1-[2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]propan-1-amine
CID 79013808
(1S)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 78937285
(1S)-1-(5-bromo-2-phenylmethoxyphenyl)ethanamine
CID 78937030
(1R)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 55220592
(1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanamine
CID 79025715
1-[5-bromo-2-[(3,5-dimethylphenyl)methoxy]phenyl]ethanamine
CID 63499604
4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile
CID 78937287
(1S)-1-[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]ethanamine
CID 78937400
(1S)-1-[5-bromo-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]ethanamine
CID 78937365

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine?
The IUPAC name of (1S)-1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine (CID 79013822) is (1S)-1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine?
The canonical SMILES for (1S)-1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine is CCn1ncnc1COc1ccc(Br)cc1[C@H](C)N.
What is the InChIKey of (1S)-1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine?
The InChIKey is COXQRRVHDWKJJW-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-3-18-13(16-8-17-18)7-19-12-5-4-10(14)6-11(12)9(2)15/h4-6,8-9H,3,7,15H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine?
(1S)-1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine has a molecular weight of 325.21 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 79013822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).