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

C12H14FN5O2 — CID 66205678

IUPACN-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(-c2cc([N+](=O)[O-])ccc2F)nn1
InChIInChI=1S/C12H14FN5O2/c1-8(2)14-6-9-7-17(16-15-9)12-5-10(18(19)20)3-4-11(12)13/h3-5,7-8,14H,6H2,1-2H3
InChIKeyPHJDPFYLSSQQJM-UHFFFAOYSA-N
MW279.27 g/mol
LogP1.81
Rot. Bonds5

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

N-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]propan-2-amine (PubChem CID 66205678) has the molecular formula C12H14FN5O2 and a molecular weight of 279.27 g/mol. Its IUPAC name is N-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
PubChem CID66205678
Molecular FormulaC12H14FN5O2
Molecular Weight279.27 g/mol
Exact Mass279.11
IUPAC NameN-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(-c2cc([N+](=O)[O-])ccc2F)nn1
InChIInChI=1S/C12H14FN5O2/c1-8(2)14-6-9-7-17(16-15-9)12-5-10(18(19)20)3-4-11(12)13/h3-5,7-8,14H,6H2,1-2H3
InChIKeyPHJDPFYLSSQQJM-UHFFFAOYSA-N
XLogP1.81
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.81
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

N-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66205883
N-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 115912736
N-[[1-(4-bromo-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205688
3-nitro-4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]benzonitrile
CID 79027180
N-[[1-(2,5-difluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 103587741
N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66204275
N-methyl-1-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanamine
CID 66205884
N-[[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66207121
N-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66206706
N-[[1-(2-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66205277
N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66204273
N-[[1-(2-ethylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 66206254

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]propan-2-amine (CID 66205678) is N-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cn(-c2cc([N+](=O)[O-])ccc2F)nn1.
What is the InChIKey of N-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]propan-2-amine?
The InChIKey is PHJDPFYLSSQQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O2/c1-8(2)14-6-9-7-17(16-15-9)12-5-10(18(19)20)3-4-11(12)13/h3-5,7-8,14H,6H2,1-2H3.
What are the key properties of N-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]propan-2-amine?
N-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]propan-2-amine has a molecular weight of 279.27 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 66205678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).