3-(chloromethyl)-5-(2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole

C12H13ClFN3O — CID 115397456

IUPAC3-(chloromethyl)-5-(2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(CCl)nnc1-c1ccccc1F
InChIInChI=1S/C12H13ClFN3O/c1-18-7-6-17-11(8-13)15-16-12(17)9-4-2-3-5-10(9)14/h2-5H,6-8H2,1H3
InChIKeyGHWMINBTCMJNNU-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.47
Rot. Bonds5

About 3-(chloromethyl)-5-(2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole

3-(chloromethyl)-5-(2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 115397456) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID115397456
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC Name3-(chloromethyl)-5-(2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(CCl)nnc1-c1ccccc1F
InChIInChI=1S/C12H13ClFN3O/c1-18-7-6-17-11(8-13)15-16-12(17)9-4-2-3-5-10(9)14/h2-5H,6-8H2,1H3
InChIKeyGHWMINBTCMJNNU-UHFFFAOYSA-N
XLogP2.47
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-5-(2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-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

3-(2-bromo-3-fluorophenyl)-5-(chloromethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397450
3-(chloromethyl)-5-(2-fluoro-4-methoxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 102885859
3-(chloromethyl)-5-(2,5-dichlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397493
3-(chloromethyl)-5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397524
3-(bromomethyl)-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 115399547
3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-phenylpropyl)-1,2,4-triazole
CID 115397497
3-(5-chloro-2-fluorophenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 113302114
3-(chloromethyl)-5-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 113301866
3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole
CID 115397454
3-(3-bromo-4-methylphenyl)-5-(chloromethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397533
3-(chloromethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397448
[5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 112592799

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole (CID 115397456) is 3-(chloromethyl)-5-(2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole is COCCn1c(CCl)nnc1-c1ccccc1F.
What is the InChIKey of 3-(chloromethyl)-5-(2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is GHWMINBTCMJNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c1-18-7-6-17-11(8-13)15-16-12(17)9-4-2-3-5-10(9)14/h2-5H,6-8H2,1H3.
What are the key properties of 3-(chloromethyl)-5-(2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole?
3-(chloromethyl)-5-(2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 269.71 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 115397456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).