1-[1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine

C13H15BrN4 — CID 117492210

IUPAC1-[1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine
SMILESCC(N)C1(c2ccc(-n3cncn3)c(Br)c2)CC1
InChIInChI=1S/C13H15BrN4/c1-9(15)13(4-5-13)10-2-3-12(11(14)6-10)18-8-16-7-17-18/h2-3,6-9H,4-5,15H2,1H3
InChIKeyMNYJRARDCRWEBQ-UHFFFAOYSA-N
MW307.20 g/mol
LogP2.41
Rot. Bonds3

About 1-[1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine

1-[1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine (PubChem CID 117492210) has the molecular formula C13H15BrN4 and a molecular weight of 307.20 g/mol. Its IUPAC name is 1-[1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine.

Molecular Properties

Compound Name1-[1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine
PubChem CID117492210
Molecular FormulaC13H15BrN4
Molecular Weight307.20 g/mol
Exact Mass306.05
IUPAC Name1-[1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine
SMILESCC(N)C1(c2ccc(-n3cncn3)c(Br)c2)CC1
InChIInChI=1S/C13H15BrN4/c1-9(15)13(4-5-13)10-2-3-12(11(14)6-10)18-8-16-7-17-18/h2-3,6-9H,4-5,15H2,1H3
InChIKeyMNYJRARDCRWEBQ-UHFFFAOYSA-N
XLogP2.41
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine
CID 117367826
2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propan-1-amine
CID 117451104
(E)-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-amine
CID 117447384
3-amino-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 117495911
2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-N-methylethanamine
CID 117451108
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
4-bromo-2-(1,2,4-triazol-1-yl)benzamide
CID 115773784
1-[3-bromo-4-(4-bromopyrazol-1-yl)phenyl]ethanamine
CID 62910663
1-[2-bromo-4-[3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]phenyl]-1,2,4-triazole
CID 123878752
[1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]cyclopentyl]methanamine
CID 117443432
2-bromo-6-(1,2,4-triazol-1-yl)aniline
CID 84701038

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine?
The IUPAC name of 1-[1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine (CID 117492210) is 1-[1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine.
What is the SMILES notation for 1-[1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine?
The canonical SMILES for 1-[1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine is CC(N)C1(c2ccc(-n3cncn3)c(Br)c2)CC1.
What is the InChIKey of 1-[1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine?
The InChIKey is MNYJRARDCRWEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4/c1-9(15)13(4-5-13)10-2-3-12(11(14)6-10)18-8-16-7-17-18/h2-3,6-9H,4-5,15H2,1H3.
What are the key properties of 1-[1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine?
1-[1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine has a molecular weight of 307.20 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine is sourced from PubChem (CID 117492210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).