1-(2,4-difluoro-6-nitrophenyl)-5-propyltriazol-4-amine

C11H11F2N5O2 — CID 81313216

IUPAC1-(2,4-difluoro-6-nitrophenyl)-5-propyltriazol-4-amine
SMILESCCCc1c(N)nnn1-c1c(F)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11F2N5O2/c1-2-3-8-11(14)15-16-17(8)10-7(13)4-6(12)5-9(10)18(19)20/h4-5H,2-3,14H2,1H3
InChIKeyLRWVLGNKQWAICA-UHFFFAOYSA-N
MW283.24 g/mol
LogP1.99
Rot. Bonds4

About 1-(2,4-difluoro-6-nitrophenyl)-5-propyltriazol-4-amine

1-(2,4-difluoro-6-nitrophenyl)-5-propyltriazol-4-amine (PubChem CID 81313216) has the molecular formula C11H11F2N5O2 and a molecular weight of 283.24 g/mol. Its IUPAC name is 1-(2,4-difluoro-6-nitrophenyl)-5-propyltriazol-4-amine.

Molecular Properties

Compound Name1-(2,4-difluoro-6-nitrophenyl)-5-propyltriazol-4-amine
PubChem CID81313216
Molecular FormulaC11H11F2N5O2
Molecular Weight283.24 g/mol
Exact Mass283.09
IUPAC Name1-(2,4-difluoro-6-nitrophenyl)-5-propyltriazol-4-amine
SMILESCCCc1c(N)nnn1-c1c(F)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11F2N5O2/c1-2-3-8-11(14)15-16-17(8)10-7(13)4-6(12)5-9(10)18(19)20/h4-5H,2-3,14H2,1H3
InChIKeyLRWVLGNKQWAICA-UHFFFAOYSA-N
XLogP1.99
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 51.99
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-propyl-1-(2,3,5-trifluorophenyl)triazol-4-amine
CID 79508736
1-(2-nitrophenyl)-5-propyltriazol-4-amine
CID 79508399
1-(3-methyl-4-nitrophenyl)-5-propyltriazol-4-amine
CID 79508306
1-(3-chloro-4-nitrophenyl)-5-propyltriazol-4-amine
CID 82866156
1-[(3-fluoro-5-nitrophenyl)methyl]-5-propyltriazol-4-amine
CID 115981597
1-(2,4-difluorophenyl)-5-propyltriazol-4-amine
CID 79502072
4-(4-amino-5-propyltriazol-1-yl)-3-nitrobenzonitrile
CID 79509056
5-ethyl-1-(2-fluoro-4-nitrophenyl)triazol-4-amine
CID 79508837
1-(2-fluoro-4-methylphenyl)-5-propyltriazol-4-amine
CID 79502997
5-ethyl-1-(5-methyl-2-nitrophenyl)triazol-4-amine
CID 112557906
1-(4-fluoro-3-nitrophenyl)-5-methyltriazol-4-amine
CID 79508285
1-(2-bromo-4-methyl-6-nitrophenyl)-5-tert-butyltriazol-4-amine
CID 116813934

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluoro-6-nitrophenyl)-5-propyltriazol-4-amine?
The IUPAC name of 1-(2,4-difluoro-6-nitrophenyl)-5-propyltriazol-4-amine (CID 81313216) is 1-(2,4-difluoro-6-nitrophenyl)-5-propyltriazol-4-amine.
What is the SMILES notation for 1-(2,4-difluoro-6-nitrophenyl)-5-propyltriazol-4-amine?
The canonical SMILES for 1-(2,4-difluoro-6-nitrophenyl)-5-propyltriazol-4-amine is CCCc1c(N)nnn1-c1c(F)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2,4-difluoro-6-nitrophenyl)-5-propyltriazol-4-amine?
The InChIKey is LRWVLGNKQWAICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N5O2/c1-2-3-8-11(14)15-16-17(8)10-7(13)4-6(12)5-9(10)18(19)20/h4-5H,2-3,14H2,1H3.
What are the key properties of 1-(2,4-difluoro-6-nitrophenyl)-5-propyltriazol-4-amine?
1-(2,4-difluoro-6-nitrophenyl)-5-propyltriazol-4-amine has a molecular weight of 283.24 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluoro-6-nitrophenyl)-5-propyltriazol-4-amine is sourced from PubChem (CID 81313216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).