4-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)triazole

C10H9ClFN3O — CID 114840799

IUPAC4-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)triazole
SMILESCOc1cc(-n2cc(CCl)nn2)ccc1F
InChIInChI=1S/C10H9ClFN3O/c1-16-10-4-8(2-3-9(10)12)15-6-7(5-11)13-14-15/h2-4,6H,5H2,1H3
InChIKeyNEZGASIOWYKMFQ-UHFFFAOYSA-N
MW241.65 g/mol
LogP2.15
Rot. Bonds3

About 4-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)triazole

4-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)triazole (PubChem CID 114840799) has the molecular formula C10H9ClFN3O and a molecular weight of 241.65 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)triazole
PubChem CID114840799
Molecular FormulaC10H9ClFN3O
Molecular Weight241.65 g/mol
Exact Mass241.04
IUPAC Name4-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)triazole
SMILESCOc1cc(-n2cc(CCl)nn2)ccc1F
InChIInChI=1S/C10H9ClFN3O/c1-16-10-4-8(2-3-9(10)12)15-6-7(5-11)13-14-15/h2-4,6H,5H2,1H3
InChIKeyNEZGASIOWYKMFQ-UHFFFAOYSA-N
XLogP2.15
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.65
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)triazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)triazole?
The IUPAC name of 4-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)triazole (CID 114840799) is 4-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)triazole?
The canonical SMILES for 4-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)triazole is COc1cc(-n2cc(CCl)nn2)ccc1F.
What is the InChIKey of 4-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)triazole?
The InChIKey is NEZGASIOWYKMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN3O/c1-16-10-4-8(2-3-9(10)12)15-6-7(5-11)13-14-15/h2-4,6H,5H2,1H3.
What are the key properties of 4-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)triazole?
4-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)triazole has a molecular weight of 241.65 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)triazole is sourced from PubChem (CID 114840799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).