(E)-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-amine

C11H11BrN4 — CID 117447384

IUPAC(E)-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-amine
SMILESNC/C=C/c1ccc(-n2cncn2)c(Br)c1
InChIInChI=1S/C11H11BrN4/c12-10-6-9(2-1-5-13)3-4-11(10)16-8-14-7-15-16/h1-4,6-8H,5,13H2/b2-1+
InChIKeyJCYFPIHDGVFBTQ-OWOJBTEDSA-N
MW279.14 g/mol
LogP2.00
Rot. Bonds3

About (E)-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-amine

(E)-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-amine (PubChem CID 117447384) has the molecular formula C11H11BrN4 and a molecular weight of 279.14 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-amine
PubChem CID117447384
Molecular FormulaC11H11BrN4
Molecular Weight279.14 g/mol
Exact Mass278.02
IUPAC Name(E)-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-amine
SMILESNC/C=C/c1ccc(-n2cncn2)c(Br)c1
InChIInChI=1S/C11H11BrN4/c12-10-6-9(2-1-5-13)3-4-11(10)16-8-14-7-15-16/h1-4,6-8H,5,13H2/b2-1+
InChIKeyJCYFPIHDGVFBTQ-OWOJBTEDSA-N
XLogP2.00
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propan-1-amine
CID 117451104
(E)-3-(3-bromo-4-fluorophenyl)prop-2-en-1-amine
CID 63969673
1-[1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine
CID 117492210
2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-N-methylethanamine
CID 117451108
3-amino-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 117495911
N-[[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine
CID 114062881
4-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazol-5-amine
CID 117490345
2-bromo-6-(1,2,4-triazol-1-yl)aniline
CID 84701038
[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methanamine
CID 107275092
(E)-3-[4-(4-bromopyrazol-1-yl)phenyl]prop-2-en-1-amine
CID 117445633
(Z)-3-(4-bromophenyl)prop-2-en-1-amine
CID 124584834
2-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 114862348

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-amine (CID 117447384) is (E)-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-amine is NC/C=C/c1ccc(-n2cncn2)c(Br)c1.
What is the InChIKey of (E)-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-amine?
The InChIKey is JCYFPIHDGVFBTQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H11BrN4/c12-10-6-9(2-1-5-13)3-4-11(10)16-8-14-7-15-16/h1-4,6-8H,5,13H2/b2-1+.
What are the key properties of (E)-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-amine?
(E)-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-amine has a molecular weight of 279.14 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-amine is sourced from PubChem (CID 117447384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).