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

C11H8ClF4N3 — CID 113301814

IUPAC3-(chloromethyl)-4-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole
SMILESFC(F)C(F)(F)c1nnc(CCl)n1-c1ccccc1
InChIInChI=1S/C11H8ClF4N3/c12-6-8-17-18-10(11(15,16)9(13)14)19(8)7-4-2-1-3-5-7/h1-5,9H,6H2
InChIKeyHUSYEEXRZAJVNM-UHFFFAOYSA-N
MW293.65 g/mol
LogP3.36
Rot. Bonds4

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

3-(chloromethyl)-4-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole (PubChem CID 113301814) has the molecular formula C11H8ClF4N3 and a molecular weight of 293.65 g/mol. Its IUPAC name is 3-(chloromethyl)-4-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole
PubChem CID113301814
Molecular FormulaC11H8ClF4N3
Molecular Weight293.65 g/mol
Exact Mass293.03
IUPAC Name3-(chloromethyl)-4-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole
SMILESFC(F)C(F)(F)c1nnc(CCl)n1-c1ccccc1
InChIInChI=1S/C11H8ClF4N3/c12-6-8-17-18-10(11(15,16)9(13)14)19(8)7-4-2-1-3-5-7/h1-5,9H,6H2
InChIKeyHUSYEEXRZAJVNM-UHFFFAOYSA-N
XLogP3.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.65
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-4-phenyl-5-(1,1,2,2-tetrafluoroethyl)-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-(chloromethyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 115397266
3-(chloromethyl)-5-(2-methylsulfonylpropan-2-yl)-4-phenyl-1,2,4-triazole
CID 115397292
3-(chloromethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)-1,2,4-triazole
CID 83968034
3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole
CID 79021080
3-(chloromethyl)-4-phenyl-5-(2-phenylethyl)-1,2,4-triazole
CID 83968299
3-(chloromethyl)-4-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazole
CID 83968086
3-(chloromethyl)-5-methoxy-4-phenyl-1,2,4-triazole
CID 115397353
3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 83968302
3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 115397296
3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole
CID 114754349
3-(2-bromo-6-fluorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole
CID 114561401
[5-(2-methylbutan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 112592729

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole (CID 113301814) is 3-(chloromethyl)-4-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole is FC(F)C(F)(F)c1nnc(CCl)n1-c1ccccc1.
What is the InChIKey of 3-(chloromethyl)-4-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole?
The InChIKey is HUSYEEXRZAJVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF4N3/c12-6-8-17-18-10(11(15,16)9(13)14)19(8)7-4-2-1-3-5-7/h1-5,9H,6H2.
What are the key properties of 3-(chloromethyl)-4-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole?
3-(chloromethyl)-4-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole has a molecular weight of 293.65 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 113301814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).