5-(4-fluoro-3-nitrophenyl)-1,2,4-triazin-3-amine

C9H6FN5O2 — CID 114059916

IUPAC5-(4-fluoro-3-nitrophenyl)-1,2,4-triazin-3-amine
SMILESNc1nncc(-c2ccc(F)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C9H6FN5O2/c10-6-2-1-5(3-8(6)15(16)17)7-4-12-14-9(11)13-7/h1-4H,(H2,11,13,14)
InChIKeyKDOSYGAPAFBCRI-UHFFFAOYSA-N
MW235.18 g/mol
LogP1.17
Rot. Bonds2

About 5-(4-fluoro-3-nitrophenyl)-1,2,4-triazin-3-amine

5-(4-fluoro-3-nitrophenyl)-1,2,4-triazin-3-amine (PubChem CID 114059916) has the molecular formula C9H6FN5O2 and a molecular weight of 235.18 g/mol. Its IUPAC name is 5-(4-fluoro-3-nitrophenyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(4-fluoro-3-nitrophenyl)-1,2,4-triazin-3-amine
PubChem CID114059916
Molecular FormulaC9H6FN5O2
Molecular Weight235.18 g/mol
Exact Mass235.05
IUPAC Name5-(4-fluoro-3-nitrophenyl)-1,2,4-triazin-3-amine
SMILESNc1nncc(-c2ccc(F)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C9H6FN5O2/c10-6-2-1-5(3-8(6)15(16)17)7-4-12-14-9(11)13-7/h1-4H,(H2,11,13,14)
InChIKeyKDOSYGAPAFBCRI-UHFFFAOYSA-N
XLogP1.17
TPSA107.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.18
LogP ≤ 51.17
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

3-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid
CID 84761093
4-(4-fluoro-3-nitrophenyl)-N-methyl-1,3-thiazol-2-amine
CID 114059915
2-chloro-5-fluoro-4-(4-fluoro-3-nitrophenyl)pyrimidine
CID 135346621
6-(4-fluoro-3-nitrophenyl)imidazo[2,1-b][1,3]thiazole
CID 54770030
1-fluoro-4-(3-fluorophenyl)-2-nitrobenzene
CID 46312637
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
1,2,3-trichloro-5-(4-fluoro-3-nitrophenyl)benzene
CID 134628234
4-(4-chlorophenyl)-2-nitroaniline
CID 10776983
(1S)-2,2,2-trifluoro-1-(4-fluoro-3-nitrophenyl)ethanamine
CID 66511172
7-fluoro-6-nitroquinazoline-2,4-diamine
CID 7103331
3-(4-fluoro-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid
CID 84761156
5-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-3-amine
CID 43145511

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-nitrophenyl)-1,2,4-triazin-3-amine?
The IUPAC name of 5-(4-fluoro-3-nitrophenyl)-1,2,4-triazin-3-amine (CID 114059916) is 5-(4-fluoro-3-nitrophenyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(4-fluoro-3-nitrophenyl)-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(4-fluoro-3-nitrophenyl)-1,2,4-triazin-3-amine is Nc1nncc(-c2ccc(F)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 5-(4-fluoro-3-nitrophenyl)-1,2,4-triazin-3-amine?
The InChIKey is KDOSYGAPAFBCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN5O2/c10-6-2-1-5(3-8(6)15(16)17)7-4-12-14-9(11)13-7/h1-4H,(H2,11,13,14).
What are the key properties of 5-(4-fluoro-3-nitrophenyl)-1,2,4-triazin-3-amine?
5-(4-fluoro-3-nitrophenyl)-1,2,4-triazin-3-amine has a molecular weight of 235.18 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-3-nitrophenyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 114059916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).