4-(chloromethyl)-1-(4-fluoro-2-nitrophenyl)triazole

C9H6ClFN4O2 — CID 55066901

IUPAC4-(chloromethyl)-1-(4-fluoro-2-nitrophenyl)triazole
SMILESO=[N+]([O-])c1cc(F)ccc1-n1cc(CCl)nn1
InChIInChI=1S/C9H6ClFN4O2/c10-4-7-5-14(13-12-7)8-2-1-6(11)3-9(8)15(16)17/h1-3,5H,4H2
InChIKeyPIFBTVABYFXIJI-UHFFFAOYSA-N
MW256.62 g/mol
LogP2.05
Rot. Bonds3

About 4-(chloromethyl)-1-(4-fluoro-2-nitrophenyl)triazole

4-(chloromethyl)-1-(4-fluoro-2-nitrophenyl)triazole (PubChem CID 55066901) has the molecular formula C9H6ClFN4O2 and a molecular weight of 256.62 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(4-fluoro-2-nitrophenyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(4-fluoro-2-nitrophenyl)triazole
PubChem CID55066901
Molecular FormulaC9H6ClFN4O2
Molecular Weight256.62 g/mol
Exact Mass256.02
IUPAC Name4-(chloromethyl)-1-(4-fluoro-2-nitrophenyl)triazole
SMILESO=[N+]([O-])c1cc(F)ccc1-n1cc(CCl)nn1
InChIInChI=1S/C9H6ClFN4O2/c10-4-7-5-14(13-12-7)8-2-1-6(11)3-9(8)15(16)17/h1-3,5H,4H2
InChIKeyPIFBTVABYFXIJI-UHFFFAOYSA-N
XLogP2.05
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.62
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(chloromethyl)-1-(4-fluoro-2-nitrophenyl)triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(bromomethyl)-1-(4-fluoro-2-nitrophenyl)triazole
CID 62400425
N-[[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66206699
[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methanol
CID 62400515
4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole
CID 112557874
4-(chloromethyl)-1-(4-fluoro-2-iodophenyl)triazole
CID 79771317
1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226952
4-(chloromethyl)-1-(5-chloro-2-methyl-4-nitrophenyl)triazole
CID 104668362
[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine
CID 62055823
1-(4-chloro-2-fluorophenyl)-4-(chloromethyl)triazole
CID 62401748
4-(chloromethyl)-1-(2,6-dimethyl-3-nitrophenyl)triazole
CID 55067192
4-(chloromethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole
CID 55067144
[1-(4-chloro-2-nitrophenyl)triazol-4-yl]-trimethylsilane
CID 162758143

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(4-fluoro-2-nitrophenyl)triazole?
The IUPAC name of 4-(chloromethyl)-1-(4-fluoro-2-nitrophenyl)triazole (CID 55066901) is 4-(chloromethyl)-1-(4-fluoro-2-nitrophenyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-1-(4-fluoro-2-nitrophenyl)triazole?
The canonical SMILES for 4-(chloromethyl)-1-(4-fluoro-2-nitrophenyl)triazole is O=[N+]([O-])c1cc(F)ccc1-n1cc(CCl)nn1.
What is the InChIKey of 4-(chloromethyl)-1-(4-fluoro-2-nitrophenyl)triazole?
The InChIKey is PIFBTVABYFXIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFN4O2/c10-4-7-5-14(13-12-7)8-2-1-6(11)3-9(8)15(16)17/h1-3,5H,4H2.
What are the key properties of 4-(chloromethyl)-1-(4-fluoro-2-nitrophenyl)triazole?
4-(chloromethyl)-1-(4-fluoro-2-nitrophenyl)triazole has a molecular weight of 256.62 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(4-fluoro-2-nitrophenyl)triazole is sourced from PubChem (CID 55066901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).