N-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine

C11H12BrFN4 — CID 81002911

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESFc1cc(CNCCc2ncn[nH]2)ccc1Br
InChIInChI=1S/C11H12BrFN4/c12-9-2-1-8(5-10(9)13)6-14-4-3-11-15-7-16-17-11/h1-2,5,7,14H,3-4,6H2,(H,15,16,17)
InChIKeyDNQBYEKCGNSNDU-UHFFFAOYSA-N
MW299.15 g/mol
LogP2.04
Rot. Bonds5

About N-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine

N-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 81002911) has the molecular formula C11H12BrFN4 and a molecular weight of 299.15 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID81002911
Molecular FormulaC11H12BrFN4
Molecular Weight299.15 g/mol
Exact Mass298.02
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESFc1cc(CNCCc2ncn[nH]2)ccc1Br
InChIInChI=1S/C11H12BrFN4/c12-9-2-1-8(5-10(9)13)6-14-4-3-11-15-7-16-17-11/h1-2,5,7,14H,3-4,6H2,(H,15,16,17)
InChIKeyDNQBYEKCGNSNDU-UHFFFAOYSA-N
XLogP2.04
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547939
N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546146
4-bromo-3-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64531614
3-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 64545789
N-[(3-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545977
N-(pyridin-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546351
N-(1H-indol-6-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 102911084
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546166
N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545961
N,N-dimethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
CID 64546774
N-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 81002298
N-[(2-chloro-4-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103793293

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (CID 81002911) is N-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is Fc1cc(CNCCc2ncn[nH]2)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is DNQBYEKCGNSNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN4/c12-9-2-1-8(5-10(9)13)6-14-4-3-11-15-7-16-17-11/h1-2,5,7,14H,3-4,6H2,(H,15,16,17).
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
N-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 299.15 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 81002911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).