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

C11H11ClFN3O — CID 83968033

IUPAC3-(chloromethyl)-4-(4-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazole
SMILESCOCc1nnc(CCl)n1-c1ccc(F)cc1
InChIInChI=1S/C11H11ClFN3O/c1-17-7-11-15-14-10(6-12)16(11)9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3
InChIKeyNUDPKUYAWUUNHL-UHFFFAOYSA-N
MW255.68 g/mol
LogP2.29
Rot. Bonds4

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

3-(chloromethyl)-4-(4-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazole (PubChem CID 83968033) has the molecular formula C11H11ClFN3O and a molecular weight of 255.68 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(4-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-(4-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazole
PubChem CID83968033
Molecular FormulaC11H11ClFN3O
Molecular Weight255.68 g/mol
Exact Mass255.06
IUPAC Name3-(chloromethyl)-4-(4-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazole
SMILESCOCc1nnc(CCl)n1-c1ccc(F)cc1
InChIInChI=1S/C11H11ClFN3O/c1-17-7-11-15-14-10(6-12)16(11)9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3
InChIKeyNUDPKUYAWUUNHL-UHFFFAOYSA-N
XLogP2.29
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-5-(methoxymethyl)-1,2,4-triazole
CID 83968048
3-(chloromethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)-1,2,4-triazole
CID 83968034
3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 17136942
4-(3,4-dichlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-1,2,4-triazole
CID 42802018
3-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole
CID 83968054
3-(chloromethyl)-5-methoxy-4-phenyl-1,2,4-triazole
CID 115397353
4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperidine
CID 59347473
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 42802009
2-(chloromethyl)-5-fluoro-1-(4-methoxyphenyl)benzimidazole
CID 43660368
1-[5-(chloromethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethanamine
CID 83967981
2-[5-(chloromethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethanamine
CID 83968346
3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 42802007

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-(4-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-(4-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazole (CID 83968033) is 3-(chloromethyl)-4-(4-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-(4-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-(4-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazole is COCc1nnc(CCl)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(chloromethyl)-4-(4-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazole?
The InChIKey is NUDPKUYAWUUNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O/c1-17-7-11-15-14-10(6-12)16(11)9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3.
What are the key properties of 3-(chloromethyl)-4-(4-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazole?
3-(chloromethyl)-4-(4-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazole has a molecular weight of 255.68 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(4-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 83968033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).