[4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine

C11H12FN5O2 — CID 112593504

IUPAC[4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1-c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12FN5O2/c1-2-16-10(6-13)14-15-11(16)8-5-7(12)3-4-9(8)17(18)19/h3-5H,2,6,13H2,1H3
InChIKeyLABHZDYLYFVCDZ-UHFFFAOYSA-N
MW265.25 g/mol
LogP1.47
Rot. Bonds4

About [4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine

[4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 112593504) has the molecular formula C11H12FN5O2 and a molecular weight of 265.25 g/mol. Its IUPAC name is [4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID112593504
Molecular FormulaC11H12FN5O2
Molecular Weight265.25 g/mol
Exact Mass265.10
IUPAC Name[4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1-c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12FN5O2/c1-2-16-10(6-13)14-15-11(16)8-5-7(12)3-4-9(8)17(18)19/h3-5H,2,6,13H2,1H3
InChIKeyLABHZDYLYFVCDZ-UHFFFAOYSA-N
XLogP1.47
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 51.47
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-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole
CID 115399708
[4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593605
[4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115943926
[4-ethyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593441
[4-ethyl-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396620
3-(bromomethyl)-5-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1,2,4-triazole
CID 107123845
4-ethyl-3-(5-fluoro-2-nitrophenyl)-1,2,4-triazole
CID 115394724
[4-ethyl-5-(4-methoxy-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944141
[5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315622
[5-(2,3-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 112593586
[5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 115943948
3-(5-fluoro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115393589

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine (CID 112593504) is [4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1-c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of [4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is LABHZDYLYFVCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5O2/c1-2-16-10(6-13)14-15-11(16)8-5-7(12)3-4-9(8)17(18)19/h3-5H,2,6,13H2,1H3.
What are the key properties of [4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
[4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 265.25 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112593504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).