1-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]-N-methylmethanamine

C11H12FN5O2 — CID 66193858

IUPAC1-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(Cc2cc(F)ccc2[N+](=O)[O-])nn1
InChIInChI=1S/C11H12FN5O2/c1-13-5-10-7-16(15-14-10)6-8-4-9(12)2-3-11(8)17(18)19/h2-4,7,13H,5-6H2,1H3
InChIKeyVGFGKYWOOBOFKV-UHFFFAOYSA-N
MW265.25 g/mol
LogP1.09
Rot. Bonds5

About 1-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]-N-methylmethanamine

1-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]-N-methylmethanamine (PubChem CID 66193858) has the molecular formula C11H12FN5O2 and a molecular weight of 265.25 g/mol. Its IUPAC name is 1-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]-N-methylmethanamine
PubChem CID66193858
Molecular FormulaC11H12FN5O2
Molecular Weight265.25 g/mol
Exact Mass265.10
IUPAC Name1-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(Cc2cc(F)ccc2[N+](=O)[O-])nn1
InChIInChI=1S/C11H12FN5O2/c1-13-5-10-7-16(15-14-10)6-8-4-9(12)2-3-11(8)17(18)19/h2-4,7,13H,5-6H2,1H3
InChIKeyVGFGKYWOOBOFKV-UHFFFAOYSA-N
XLogP1.09
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 62402055
1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
CID 62732140
4-(2-chloroethyl)-1-[(5-chloro-2-nitrophenyl)methyl]triazole
CID 79580075
N-[[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 105374772
2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid
CID 107461560
N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]ethanamine
CID 62731244
4-fluoro-N-[(1-methyltriazol-4-yl)methyl]-2-nitroaniline
CID 55113981
N-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66193617
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
1-[4-[(5-fluoro-2-nitrophenyl)methoxy]phenyl]-N-methylmethanamine
CID 60878936
N-[[1-[(4-fluoro-2-methylphenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 114349953
1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]triazol-4-yl]-N-methylmethanamine
CID 103183039

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]-N-methylmethanamine (CID 66193858) is 1-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]-N-methylmethanamine is CNCc1cn(Cc2cc(F)ccc2[N+](=O)[O-])nn1.
What is the InChIKey of 1-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]-N-methylmethanamine?
The InChIKey is VGFGKYWOOBOFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5O2/c1-13-5-10-7-16(15-14-10)6-8-4-9(12)2-3-11(8)17(18)19/h2-4,7,13H,5-6H2,1H3.
What are the key properties of 1-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]-N-methylmethanamine?
1-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]-N-methylmethanamine has a molecular weight of 265.25 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 66193858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).