2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propan-1-amine

C11H13BrN4 — CID 117451104

IUPAC2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propan-1-amine
SMILESCC(CN)c1ccc(-n2cncn2)c(Br)c1
InChIInChI=1S/C11H13BrN4/c1-8(5-13)9-2-3-11(10(12)4-9)16-7-14-6-15-16/h2-4,6-8H,5,13H2,1H3
InChIKeyNEFRUGXEQCKUFC-UHFFFAOYSA-N
MW281.16 g/mol
LogP2.09
Rot. Bonds3

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

2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propan-1-amine (PubChem CID 117451104) has the molecular formula C11H13BrN4 and a molecular weight of 281.16 g/mol. Its IUPAC name is 2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propan-1-amine.

Molecular Properties

Compound Name2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propan-1-amine
PubChem CID117451104
Molecular FormulaC11H13BrN4
Molecular Weight281.16 g/mol
Exact Mass280.03
IUPAC Name2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propan-1-amine
SMILESCC(CN)c1ccc(-n2cncn2)c(Br)c1
InChIInChI=1S/C11H13BrN4/c1-8(5-13)9-2-3-11(10(12)4-9)16-7-14-6-15-16/h2-4,6-8H,5,13H2,1H3
InChIKeyNEFRUGXEQCKUFC-UHFFFAOYSA-N
XLogP2.09
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 117495911
(E)-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-amine
CID 117447384
1-[1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine
CID 117492210
1-[3-bromo-4-(4-bromopyrazol-1-yl)phenyl]ethanamine
CID 62910663
N-[[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine
CID 114062881
3-(3-bromo-4-imidazol-1-ylphenyl)butan-1-amine
CID 117474556
5-(1-aminopropan-2-yl)-2-bromoaniline
CID 84692433
1-[3-bromo-4-(3-propan-2-ylpyrazol-1-yl)phenyl]ethanamine
CID 55130930
3-amino-2-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 117420645
4-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazol-5-amine
CID 117490345
2-(3-bromo-4-propan-2-ylsulfonylphenyl)propan-1-amine
CID 105424731
2-imidazo[1,5-a]pyridin-6-ylpropan-1-amine
CID 83874457

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propan-1-amine?
The IUPAC name of 2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propan-1-amine (CID 117451104) is 2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propan-1-amine.
What is the SMILES notation for 2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propan-1-amine?
The canonical SMILES for 2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propan-1-amine is CC(CN)c1ccc(-n2cncn2)c(Br)c1.
What is the InChIKey of 2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propan-1-amine?
The InChIKey is NEFRUGXEQCKUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4/c1-8(5-13)9-2-3-11(10(12)4-9)16-7-14-6-15-16/h2-4,6-8H,5,13H2,1H3.
What are the key properties of 2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propan-1-amine?
2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propan-1-amine has a molecular weight of 281.16 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propan-1-amine is sourced from PubChem (CID 117451104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).