5-chloro-3-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazole

C8H3ClF2N4O2 — CID 79767644

IUPAC5-chloro-3-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(F)c(-c2n[nH]c(Cl)n2)c1F
InChIInChI=1S/C8H3ClF2N4O2/c9-8-12-7(13-14-8)5-3(10)1-2-4(6(5)11)15(16)17/h1-2H,(H,12,13,14)
InChIKeyXZSHKWBYBPTWLU-UHFFFAOYSA-N
MW260.59 g/mol
LogP2.31
Rot. Bonds2

About 5-chloro-3-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazole

5-chloro-3-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazole (PubChem CID 79767644) has the molecular formula C8H3ClF2N4O2 and a molecular weight of 260.59 g/mol. Its IUPAC name is 5-chloro-3-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-chloro-3-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazole
PubChem CID79767644
Molecular FormulaC8H3ClF2N4O2
Molecular Weight260.59 g/mol
Exact Mass259.99
IUPAC Name5-chloro-3-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(F)c(-c2n[nH]c(Cl)n2)c1F
InChIInChI=1S/C8H3ClF2N4O2/c9-8-12-7(13-14-8)5-3(10)1-2-4(6(5)11)15(16)17/h1-2H,(H,12,13,14)
InChIKeyXZSHKWBYBPTWLU-UHFFFAOYSA-N
XLogP2.31
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.59
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,6-difluoro-3-nitrophenyl)-1,3,5-triazin-2-amine
CID 79767338
2-(2,6-difluoro-3-nitrophenyl)-5-iodo-6-methylpyrimidin-4-amine
CID 79757384
2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-ylpyrimidin-4-amine
CID 79755846
2-chloro-4-fluoro-5-nitro-1H-benzimidazole
CID 170904650
6-chloro-2-(2,6-difluorophenyl)-3-nitropyridine
CID 79079282
2-[[5-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79757966
N-cyclopropyl-3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 79755256
N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 79756258
(2R)-2-amino-2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 114985996
2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 115428156
2-(2,6-difluoro-3-nitrophenyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 79756615
2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole
CID 114771649

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-chloro-3-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazole (CID 79767644) is 5-chloro-3-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-chloro-3-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-chloro-3-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazole is O=[N+]([O-])c1ccc(F)c(-c2n[nH]c(Cl)n2)c1F.
What is the InChIKey of 5-chloro-3-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazole?
The InChIKey is XZSHKWBYBPTWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF2N4O2/c9-8-12-7(13-14-8)5-3(10)1-2-4(6(5)11)15(16)17/h1-2H,(H,12,13,14).
What are the key properties of 5-chloro-3-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazole?
5-chloro-3-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazole has a molecular weight of 260.59 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 79767644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).