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

C11H13FN4 — CID 64547939

IUPACN-[(3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESFc1cccc(CNCCc2ncn[nH]2)c1
InChIInChI=1S/C11H13FN4/c12-10-3-1-2-9(6-10)7-13-5-4-11-14-8-15-16-11/h1-3,6,8,13H,4-5,7H2,(H,14,15,16)
InChIKeyTXNBJQYYBIAODD-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.28
Rot. Bonds5

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

N-[(3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 64547939) has the molecular formula C11H13FN4 and a molecular weight of 220.25 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID64547939
Molecular FormulaC11H13FN4
Molecular Weight220.25 g/mol
Exact Mass220.11
IUPAC NameN-[(3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESFc1cccc(CNCCc2ncn[nH]2)c1
InChIInChI=1S/C11H13FN4/c12-10-3-1-2-9(6-10)7-13-5-4-11-14-8-15-16-11/h1-3,6,8,13H,4-5,7H2,(H,14,15,16)
InChIKeyTXNBJQYYBIAODD-UHFFFAOYSA-N
XLogP1.28
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.28
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

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-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 81002911
N-[(2-chloro-4-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103793293
N-[(4-fluoro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545797
2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64546169
N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546146
N-(1H-indol-6-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 102911084
3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 64548497
N-(naphthalen-1-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545959
N,N-dimethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
CID 64546774
N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545961

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (CID 64547939) is N-[(3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is Fc1cccc(CNCCc2ncn[nH]2)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is TXNBJQYYBIAODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4/c12-10-3-1-2-9(6-10)7-13-5-4-11-14-8-15-16-11/h1-3,6,8,13H,4-5,7H2,(H,14,15,16).
What are the key properties of N-[(3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
N-[(3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 220.25 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 64547939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).