4-(chloromethyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)triazole

C16H13ClFN3 — CID 56769745

IUPAC4-(chloromethyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)triazole
SMILESCc1ccc(-n2nnc(CCl)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C16H13ClFN3/c1-11-2-8-14(9-3-11)21-16(15(10-17)19-20-21)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3
InChIKeyAWHODOWQGZQAHH-UHFFFAOYSA-N
MW301.75 g/mol
LogP4.12
Rot. Bonds3

About 4-(chloromethyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)triazole

4-(chloromethyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)triazole (PubChem CID 56769745) has the molecular formula C16H13ClFN3 and a molecular weight of 301.75 g/mol. Its IUPAC name is 4-(chloromethyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)triazole
PubChem CID56769745
Molecular FormulaC16H13ClFN3
Molecular Weight301.75 g/mol
Exact Mass301.08
IUPAC Name4-(chloromethyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)triazole
SMILESCc1ccc(-n2nnc(CCl)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C16H13ClFN3/c1-11-2-8-14(9-3-11)21-16(15(10-17)19-20-21)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3
InChIKeyAWHODOWQGZQAHH-UHFFFAOYSA-N
XLogP4.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 54.12
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

4-(chloromethyl)-5-(4-chlorophenyl)-1-(4-methylphenyl)triazole
CID 56769724
4-(chloromethyl)-5-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]triazole
CID 56769776
4-(chloromethyl)-5-(4-fluorophenyl)-1-(2-methylphenyl)triazole
CID 56769743
4-(chloromethyl)-1-(3,5-difluorophenyl)-5-(3-methylphenyl)triazole
CID 56769798
4-(chloromethyl)-5-(4-methylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole
CID 56769774
4-(chloromethyl)-1,5-bis(3-methylphenyl)triazole
CID 56769786
[1-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)triazol-4-yl]methanol
CID 94939615
[5-(4-methylphenyl)-1-(4-propan-2-ylphenyl)triazol-4-yl]methanamine
CID 94938003
[5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazol-4-yl]methanamine
CID 71692518
4-(chloromethyl)-1-(3-methoxyphenyl)-5-(4-methoxyphenyl)triazole
CID 56769684
[1-(3,4-dimethylphenyl)-5-(4-methylphenyl)triazol-4-yl]methanamine
CID 82196160
[5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 82203283

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)triazole?
The IUPAC name of 4-(chloromethyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)triazole (CID 56769745) is 4-(chloromethyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)triazole?
The canonical SMILES for 4-(chloromethyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)triazole is Cc1ccc(-n2nnc(CCl)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(chloromethyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)triazole?
The InChIKey is AWHODOWQGZQAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3/c1-11-2-8-14(9-3-11)21-16(15(10-17)19-20-21)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3.
What are the key properties of 4-(chloromethyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)triazole?
4-(chloromethyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)triazole has a molecular weight of 301.75 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)triazole is sourced from PubChem (CID 56769745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).