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

C15H11Cl2N3 — CID 83968302

IUPAC3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
SMILESClCc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C15H11Cl2N3/c16-10-14-18-19-15(11-6-8-12(17)9-7-11)20(14)13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyPIWKTDGCUZKGCM-UHFFFAOYSA-N
MW304.18 g/mol
LogP4.33
Rot. Bonds3

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

3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole (PubChem CID 83968302) has the molecular formula C15H11Cl2N3 and a molecular weight of 304.18 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
PubChem CID83968302
Molecular FormulaC15H11Cl2N3
Molecular Weight304.18 g/mol
Exact Mass303.03
IUPAC Name3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
SMILESClCc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C15H11Cl2N3/c16-10-14-18-19-15(11-6-8-12(17)9-7-11)20(14)13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyPIWKTDGCUZKGCM-UHFFFAOYSA-N
XLogP4.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 54.33
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

[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanol
CID 115395824
3-chloro-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 11077118
3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 115397296
3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole
CID 79021080
3-(4-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole
CID 47003671
4-(4-chlorophenyl)-3-phenyl-5-(2-phenylselanylethyl)-1,2,4-triazole
CID 24764379
3-(chloromethyl)-4-(2-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazole
CID 83968006
3-(2-bromo-6-fluorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole
CID 114561401
3-(bromomethyl)-5-(3,4-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 115398710
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)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole
CID 115398022

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole (CID 83968302) is 3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole is ClCc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1.
What is the InChIKey of 3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole?
The InChIKey is PIWKTDGCUZKGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3/c16-10-14-18-19-15(11-6-8-12(17)9-7-11)20(14)13-4-2-1-3-5-13/h1-9H,10H2.
What are the key properties of 3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole?
3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole has a molecular weight of 304.18 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 83968302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).