3-(chloromethyl)-5-methoxy-4-phenyl-1,2,4-triazole

C10H10ClN3O — CID 115397353

IUPAC3-(chloromethyl)-5-methoxy-4-phenyl-1,2,4-triazole
SMILESCOc1nnc(CCl)n1-c1ccccc1
InChIInChI=1S/C10H10ClN3O/c1-15-10-13-12-9(7-11)14(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyCXPKJUMZVAKLQX-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.01
Rot. Bonds3

About 3-(chloromethyl)-5-methoxy-4-phenyl-1,2,4-triazole

3-(chloromethyl)-5-methoxy-4-phenyl-1,2,4-triazole (PubChem CID 115397353) has the molecular formula C10H10ClN3O and a molecular weight of 223.66 g/mol. Its IUPAC name is 3-(chloromethyl)-5-methoxy-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-methoxy-4-phenyl-1,2,4-triazole
PubChem CID115397353
Molecular FormulaC10H10ClN3O
Molecular Weight223.66 g/mol
Exact Mass223.05
IUPAC Name3-(chloromethyl)-5-methoxy-4-phenyl-1,2,4-triazole
SMILESCOc1nnc(CCl)n1-c1ccccc1
InChIInChI=1S/C10H10ClN3O/c1-15-10-13-12-9(7-11)14(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyCXPKJUMZVAKLQX-UHFFFAOYSA-N
XLogP2.01
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.01
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

3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole
CID 79021080
3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole
CID 114754349
3-(chloromethyl)-4-phenyl-5-(2-phenylethyl)-1,2,4-triazole
CID 83968299
3-(chloromethyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 115397266
3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 115397296
3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 83968302
3-(chloromethyl)-5-(2-methylsulfonylpropan-2-yl)-4-phenyl-1,2,4-triazole
CID 115397292
3-(chloromethyl)-4-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole
CID 83968081
3-(chloromethyl)-4-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole
CID 113301814
3-(chloromethyl)-4-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazole
CID 83968086
1-[5-(chloromethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethanamine
CID 83967981
3-(chloromethyl)-4-(4-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazole
CID 83968033

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-methoxy-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-methoxy-4-phenyl-1,2,4-triazole (CID 115397353) is 3-(chloromethyl)-5-methoxy-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-methoxy-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-methoxy-4-phenyl-1,2,4-triazole is COc1nnc(CCl)n1-c1ccccc1.
What is the InChIKey of 3-(chloromethyl)-5-methoxy-4-phenyl-1,2,4-triazole?
The InChIKey is CXPKJUMZVAKLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O/c1-15-10-13-12-9(7-11)14(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of 3-(chloromethyl)-5-methoxy-4-phenyl-1,2,4-triazole?
3-(chloromethyl)-5-methoxy-4-phenyl-1,2,4-triazole has a molecular weight of 223.66 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-methoxy-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 115397353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).