3-(2,6-difluoro-3-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole

C12H12F2N4O2 — CID 115395562

IUPAC3-(2,6-difluoro-3-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1-c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H12F2N4O2/c1-7(2)5-17-6-15-16-12(17)10-8(13)3-4-9(11(10)14)18(19)20/h3-4,6-7H,5H2,1-2H3
InChIKeyICHXOXQTYIDWHY-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.79
Rot. Bonds4

About 3-(2,6-difluoro-3-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole

3-(2,6-difluoro-3-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 115395562) has the molecular formula C12H12F2N4O2 and a molecular weight of 282.25 g/mol. Its IUPAC name is 3-(2,6-difluoro-3-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,6-difluoro-3-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID115395562
Molecular FormulaC12H12F2N4O2
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name3-(2,6-difluoro-3-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1-c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H12F2N4O2/c1-7(2)5-17-6-15-16-12(17)10-8(13)3-4-9(11(10)14)18(19)20/h3-4,6-7H,5H2,1-2H3
InChIKeyICHXOXQTYIDWHY-UHFFFAOYSA-N
XLogP2.79
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(2-methylpropyl)-3-(2-nitrophenyl)-1,2,4-triazole
CID 115395672
3-(3-chloro-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395694
3-(2,3-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395501
3-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395624
4-fluoro-3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline
CID 62711248
4-(2-methylpropyl)-3-(4-methylsulfonylphenyl)-1,2,4-triazole
CID 115395713
3-(2,6-difluoro-3-methylphenyl)-4-ethyl-1,2,4-triazole
CID 82819204
1,3-difluoro-2-(2-methylpropoxy)-4-nitrobenzene
CID 125116639
4-ethyl-3-(5-fluoro-2-nitrophenyl)-1,2,4-triazole
CID 115394724
1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 79759449
1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 79768439
1-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 79753728

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-3-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(2,6-difluoro-3-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole (CID 115395562) is 3-(2,6-difluoro-3-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2,6-difluoro-3-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(2,6-difluoro-3-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1cnnc1-c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 3-(2,6-difluoro-3-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is ICHXOXQTYIDWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O2/c1-7(2)5-17-6-15-16-12(17)10-8(13)3-4-9(11(10)14)18(19)20/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 3-(2,6-difluoro-3-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
3-(2,6-difluoro-3-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 282.25 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-3-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 115395562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).