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

C17H16ClN3 — CID 83968299

IUPAC3-(chloromethyl)-4-phenyl-5-(2-phenylethyl)-1,2,4-triazole
SMILESClCc1nnc(CCc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C17H16ClN3/c18-13-17-20-19-16(12-11-14-7-3-1-4-8-14)21(17)15-9-5-2-6-10-15/h1-10H,11-13H2
InChIKeyNPAHMPUZQDHIDC-UHFFFAOYSA-N
MW297.79 g/mol
LogP3.79
Rot. Bonds5

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

3-(chloromethyl)-4-phenyl-5-(2-phenylethyl)-1,2,4-triazole (PubChem CID 83968299) has the molecular formula C17H16ClN3 and a molecular weight of 297.79 g/mol. Its IUPAC name is 3-(chloromethyl)-4-phenyl-5-(2-phenylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-phenyl-5-(2-phenylethyl)-1,2,4-triazole
PubChem CID83968299
Molecular FormulaC17H16ClN3
Molecular Weight297.79 g/mol
Exact Mass297.10
IUPAC Name3-(chloromethyl)-4-phenyl-5-(2-phenylethyl)-1,2,4-triazole
SMILESClCc1nnc(CCc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C17H16ClN3/c18-13-17-20-19-16(12-11-14-7-3-1-4-8-14)21(17)15-9-5-2-6-10-15/h1-10H,11-13H2
InChIKeyNPAHMPUZQDHIDC-UHFFFAOYSA-N
XLogP3.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 53.79
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-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole
CID 114754349
3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole
CID 79021080
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-methoxy-4-phenyl-1,2,4-triazole
CID 115397353
2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 132789405
2-[5-(chloromethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethanamine
CID 83968346
3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 83968302
3-(2-bromo-6-fluorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole
CID 114561401
3-(chloromethyl)-4-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole
CID 113301814
3-(bromomethyl)-4-phenyl-5-propyl-1,2,4-triazole
CID 115398768
3-chloro-4-phenyl-5-propyl-1,2,4-triazole
CID 63384640

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-phenyl-5-(2-phenylethyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-phenyl-5-(2-phenylethyl)-1,2,4-triazole (CID 83968299) is 3-(chloromethyl)-4-phenyl-5-(2-phenylethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-phenyl-5-(2-phenylethyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-phenyl-5-(2-phenylethyl)-1,2,4-triazole is ClCc1nnc(CCc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-(chloromethyl)-4-phenyl-5-(2-phenylethyl)-1,2,4-triazole?
The InChIKey is NPAHMPUZQDHIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3/c18-13-17-20-19-16(12-11-14-7-3-1-4-8-14)21(17)15-9-5-2-6-10-15/h1-10H,11-13H2.
What are the key properties of 3-(chloromethyl)-4-phenyl-5-(2-phenylethyl)-1,2,4-triazole?
3-(chloromethyl)-4-phenyl-5-(2-phenylethyl)-1,2,4-triazole has a molecular weight of 297.79 g/mol, XLogP of 3.79, 5 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-(2-phenylethyl)-1,2,4-triazole is sourced from PubChem (CID 83968299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).