1-[1-(2-fluoro-6-nitrophenyl)triazol-4-yl]butan-1-amine

C12H14FN5O2 — CID 106227245

IUPAC1-[1-(2-fluoro-6-nitrophenyl)triazol-4-yl]butan-1-amine
SMILESCCCC(N)c1cn(-c2c(F)cccc2[N+](=O)[O-])nn1
InChIInChI=1S/C12H14FN5O2/c1-2-4-9(14)10-7-17(16-15-10)12-8(13)5-3-6-11(12)18(19)20/h3,5-7,9H,2,4,14H2,1H3
InChIKeyZPTWUDMQONQDRF-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.11
Rot. Bonds5

About 1-[1-(2-fluoro-6-nitrophenyl)triazol-4-yl]butan-1-amine

1-[1-(2-fluoro-6-nitrophenyl)triazol-4-yl]butan-1-amine (PubChem CID 106227245) has the molecular formula C12H14FN5O2 and a molecular weight of 279.27 g/mol. Its IUPAC name is 1-[1-(2-fluoro-6-nitrophenyl)triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-(2-fluoro-6-nitrophenyl)triazol-4-yl]butan-1-amine
PubChem CID106227245
Molecular FormulaC12H14FN5O2
Molecular Weight279.27 g/mol
Exact Mass279.11
IUPAC Name1-[1-(2-fluoro-6-nitrophenyl)triazol-4-yl]butan-1-amine
SMILESCCCC(N)c1cn(-c2c(F)cccc2[N+](=O)[O-])nn1
InChIInChI=1S/C12H14FN5O2/c1-2-4-9(14)10-7-17(16-15-10)12-8(13)5-3-6-11(12)18(19)20/h3,5-7,9H,2,4,14H2,1H3
InChIKeyZPTWUDMQONQDRF-UHFFFAOYSA-N
XLogP2.11
TPSA99.87 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 ≤ 52.11
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

1-[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227084
1-[1-(2,3-difluoro-6-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106227425
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106226958
1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine
CID 106227069
1-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106227272
1-[1-(2-chloro-5-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227104
1-[1-(2,3,4-trifluorophenyl)triazol-4-yl]butan-1-amine
CID 106226734
1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226952
4-(1-chloroethyl)-1-(2-methyl-6-nitrophenyl)triazole
CID 81445219
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226959
1-[1-(3-iodophenyl)triazol-4-yl]butan-1-amine
CID 114160881
1-[1-(2-iodophenyl)triazol-4-yl]butan-1-amine
CID 106226848

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoro-6-nitrophenyl)triazol-4-yl]butan-1-amine?
The IUPAC name of 1-[1-(2-fluoro-6-nitrophenyl)triazol-4-yl]butan-1-amine (CID 106227245) is 1-[1-(2-fluoro-6-nitrophenyl)triazol-4-yl]butan-1-amine.
What is the SMILES notation for 1-[1-(2-fluoro-6-nitrophenyl)triazol-4-yl]butan-1-amine?
The canonical SMILES for 1-[1-(2-fluoro-6-nitrophenyl)triazol-4-yl]butan-1-amine is CCCC(N)c1cn(-c2c(F)cccc2[N+](=O)[O-])nn1.
What is the InChIKey of 1-[1-(2-fluoro-6-nitrophenyl)triazol-4-yl]butan-1-amine?
The InChIKey is ZPTWUDMQONQDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O2/c1-2-4-9(14)10-7-17(16-15-10)12-8(13)5-3-6-11(12)18(19)20/h3,5-7,9H,2,4,14H2,1H3.
What are the key properties of 1-[1-(2-fluoro-6-nitrophenyl)triazol-4-yl]butan-1-amine?
1-[1-(2-fluoro-6-nitrophenyl)triazol-4-yl]butan-1-amine has a molecular weight of 279.27 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoro-6-nitrophenyl)triazol-4-yl]butan-1-amine is sourced from PubChem (CID 106227245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).