4-(chloromethyl)-1-(3,5-difluorophenyl)-5-(3-methylphenyl)triazole

C16H12ClF2N3 — CID 56769798

IUPAC4-(chloromethyl)-1-(3,5-difluorophenyl)-5-(3-methylphenyl)triazole
SMILESCc1cccc(-c2c(CCl)nnn2-c2cc(F)cc(F)c2)c1
InChIInChI=1S/C16H12ClF2N3/c1-10-3-2-4-11(5-10)16-15(9-17)20-21-22(16)14-7-12(18)6-13(19)8-14/h2-8H,9H2,1H3
InChIKeyWLXOKYXTXAJDQV-UHFFFAOYSA-N
MW319.74 g/mol
LogP4.26
Rot. Bonds3

About 4-(chloromethyl)-1-(3,5-difluorophenyl)-5-(3-methylphenyl)triazole

4-(chloromethyl)-1-(3,5-difluorophenyl)-5-(3-methylphenyl)triazole (PubChem CID 56769798) has the molecular formula C16H12ClF2N3 and a molecular weight of 319.74 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(3,5-difluorophenyl)-5-(3-methylphenyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(3,5-difluorophenyl)-5-(3-methylphenyl)triazole
PubChem CID56769798
Molecular FormulaC16H12ClF2N3
Molecular Weight319.74 g/mol
Exact Mass319.07
IUPAC Name4-(chloromethyl)-1-(3,5-difluorophenyl)-5-(3-methylphenyl)triazole
SMILESCc1cccc(-c2c(CCl)nnn2-c2cc(F)cc(F)c2)c1
InChIInChI=1S/C16H12ClF2N3/c1-10-3-2-4-11(5-10)16-15(9-17)20-21-22(16)14-7-12(18)6-13(19)8-14/h2-8H,9H2,1H3
InChIKeyWLXOKYXTXAJDQV-UHFFFAOYSA-N
XLogP4.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(3,5-difluorophenyl)-5-(3-methylphenyl)triazole?
The IUPAC name of 4-(chloromethyl)-1-(3,5-difluorophenyl)-5-(3-methylphenyl)triazole (CID 56769798) is 4-(chloromethyl)-1-(3,5-difluorophenyl)-5-(3-methylphenyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-1-(3,5-difluorophenyl)-5-(3-methylphenyl)triazole?
The canonical SMILES for 4-(chloromethyl)-1-(3,5-difluorophenyl)-5-(3-methylphenyl)triazole is Cc1cccc(-c2c(CCl)nnn2-c2cc(F)cc(F)c2)c1.
What is the InChIKey of 4-(chloromethyl)-1-(3,5-difluorophenyl)-5-(3-methylphenyl)triazole?
The InChIKey is WLXOKYXTXAJDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2N3/c1-10-3-2-4-11(5-10)16-15(9-17)20-21-22(16)14-7-12(18)6-13(19)8-14/h2-8H,9H2,1H3.
What are the key properties of 4-(chloromethyl)-1-(3,5-difluorophenyl)-5-(3-methylphenyl)triazole?
4-(chloromethyl)-1-(3,5-difluorophenyl)-5-(3-methylphenyl)triazole has a molecular weight of 319.74 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(3,5-difluorophenyl)-5-(3-methylphenyl)triazole is sourced from PubChem (CID 56769798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).