[5-(2-fluorophenyl)-1-(3-nitrophenyl)triazol-4-yl]methanamine

C15H12FN5O2 — CID 94939829

IUPAC[5-(2-fluorophenyl)-1-(3-nitrophenyl)triazol-4-yl]methanamine
SMILESNCc1nnn(-c2cccc([N+](=O)[O-])c2)c1-c1ccccc1F
InChIInChI=1S/C15H12FN5O2/c16-13-7-2-1-6-12(13)15-14(9-17)18-19-20(15)10-4-3-5-11(8-10)21(22)23/h1-8H,9,17H2
InChIKeyYQFMKSPFRGBCDT-UHFFFAOYSA-N
MW313.29 g/mol
LogP2.44
Rot. Bonds4

About [5-(2-fluorophenyl)-1-(3-nitrophenyl)triazol-4-yl]methanamine

[5-(2-fluorophenyl)-1-(3-nitrophenyl)triazol-4-yl]methanamine (PubChem CID 94939829) has the molecular formula C15H12FN5O2 and a molecular weight of 313.29 g/mol. Its IUPAC name is [5-(2-fluorophenyl)-1-(3-nitrophenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-(2-fluorophenyl)-1-(3-nitrophenyl)triazol-4-yl]methanamine
PubChem CID94939829
Molecular FormulaC15H12FN5O2
Molecular Weight313.29 g/mol
Exact Mass313.10
IUPAC Name[5-(2-fluorophenyl)-1-(3-nitrophenyl)triazol-4-yl]methanamine
SMILESNCc1nnn(-c2cccc([N+](=O)[O-])c2)c1-c1ccccc1F
InChIInChI=1S/C15H12FN5O2/c16-13-7-2-1-6-12(13)15-14(9-17)18-19-20(15)10-4-3-5-11(8-10)21(22)23/h1-8H,9,17H2
InChIKeyYQFMKSPFRGBCDT-UHFFFAOYSA-N
XLogP2.44
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 52.44
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

[5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine
CID 82200099
[5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine
CID 82221388
[5-(2-chlorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine
CID 82198074
2-[3-(3-nitrophenyl)triazol-4-yl]ethanamine
CID 82200113
[5-(methoxymethyl)-1-(3-nitrophenyl)triazol-4-yl]methanol
CID 82200083
1-(3-nitrophenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82200088
4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104538995
5-[1-(3-nitrophenyl)-5-phenyltriazol-4-yl]-4-phenyloxadiazole
CID 177310776
1-(3-nitrophenyl)-5-pyridin-4-yltriazole-4-carbonitrile
CID 82200081
3-(2-fluorophenyl)-N-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 4222475
3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide
CID 4310575
5-(furan-2-yl)-1-(3-nitrophenyl)triazole-4-carbaldehyde
CID 82200066

Frequently Asked Questions

What is the IUPAC name of [5-(2-fluorophenyl)-1-(3-nitrophenyl)triazol-4-yl]methanamine?
The IUPAC name of [5-(2-fluorophenyl)-1-(3-nitrophenyl)triazol-4-yl]methanamine (CID 94939829) is [5-(2-fluorophenyl)-1-(3-nitrophenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [5-(2-fluorophenyl)-1-(3-nitrophenyl)triazol-4-yl]methanamine?
The canonical SMILES for [5-(2-fluorophenyl)-1-(3-nitrophenyl)triazol-4-yl]methanamine is NCc1nnn(-c2cccc([N+](=O)[O-])c2)c1-c1ccccc1F.
What is the InChIKey of [5-(2-fluorophenyl)-1-(3-nitrophenyl)triazol-4-yl]methanamine?
The InChIKey is YQFMKSPFRGBCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN5O2/c16-13-7-2-1-6-12(13)15-14(9-17)18-19-20(15)10-4-3-5-11(8-10)21(22)23/h1-8H,9,17H2.
What are the key properties of [5-(2-fluorophenyl)-1-(3-nitrophenyl)triazol-4-yl]methanamine?
[5-(2-fluorophenyl)-1-(3-nitrophenyl)triazol-4-yl]methanamine has a molecular weight of 313.29 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-fluorophenyl)-1-(3-nitrophenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 94939829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).