3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole

C15H10Cl3N3 — CID 115397296

IUPAC3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole
SMILESClCc1nnc(-c2c(Cl)cccc2Cl)n1-c1ccccc1
InChIInChI=1S/C15H10Cl3N3/c16-9-13-19-20-15(14-11(17)7-4-8-12(14)18)21(13)10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyQSJVBCDCUJTCNT-UHFFFAOYSA-N
MW338.63 g/mol
LogP4.98
Rot. Bonds3

About 3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole

3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole (PubChem CID 115397296) has the molecular formula C15H10Cl3N3 and a molecular weight of 338.63 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole
PubChem CID115397296
Molecular FormulaC15H10Cl3N3
Molecular Weight338.63 g/mol
Exact Mass336.99
IUPAC Name3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole
SMILESClCc1nnc(-c2c(Cl)cccc2Cl)n1-c1ccccc1
InChIInChI=1S/C15H10Cl3N3/c16-9-13-19-20-15(14-11(17)7-4-8-12(14)18)21(13)10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyQSJVBCDCUJTCNT-UHFFFAOYSA-N
XLogP4.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.63
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromo-6-fluorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole
CID 114561401
3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 83968302
3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole
CID 79021080
3-(5-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole
CID 115397324
3-(4-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole
CID 115397312
3-(chloromethyl)-4-phenyl-5-(2-phenylethyl)-1,2,4-triazole
CID 83968299
3-(chloromethyl)-5-(2,5-dibromophenyl)-4-phenyl-1,2,4-triazole
CID 114376447
3-(bromomethyl)-5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazole
CID 115398734
[5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 115943829
3-(chloromethyl)-5-methoxy-4-phenyl-1,2,4-triazole
CID 115397353
3-(chloromethyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 115397266
3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole
CID 114754349

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole (CID 115397296) is 3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole is ClCc1nnc(-c2c(Cl)cccc2Cl)n1-c1ccccc1.
What is the InChIKey of 3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole?
The InChIKey is QSJVBCDCUJTCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3N3/c16-9-13-19-20-15(14-11(17)7-4-8-12(14)18)21(13)10-5-2-1-3-6-10/h1-8H,9H2.
What are the key properties of 3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole?
3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole has a molecular weight of 338.63 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 115397296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).