3-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-4-ium

C16H14ClFN3+ — CID 134121280

IUPAC3-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-4-ium
SMILESC[n+]1cn(Cc2cccc(F)c2)nc1-c1cccc(Cl)c1
InChIInChI=1S/C16H14ClFN3/c1-20-11-21(10-12-4-2-7-15(18)8-12)19-16(20)13-5-3-6-14(17)9-13/h2-9,11H,10H2,1H3/q+1
InChIKeyUFYJLWGOAKNVJB-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.22
Rot. Bonds3

About 3-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-4-ium

3-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-4-ium (PubChem CID 134121280) has the molecular formula C16H14ClFN3+ and a molecular weight of 302.76 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-4-ium
PubChem CID134121280
Molecular FormulaC16H14ClFN3+
Molecular Weight302.76 g/mol
Exact Mass302.09
IUPAC Name3-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-4-ium
SMILESC[n+]1cn(Cc2cccc(F)c2)nc1-c1cccc(Cl)c1
InChIInChI=1S/C16H14ClFN3/c1-20-11-21(10-12-4-2-7-15(18)8-12)19-16(20)13-5-3-6-14(17)9-13/h2-9,11H,10H2,1H3/q+1
InChIKeyUFYJLWGOAKNVJB-UHFFFAOYSA-N
XLogP3.22
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-1,4-dimethyl-1,2,4-triazol-4-ium
CID 134121284
1-[(3-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 3133648
3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 938114
1-[(3-fluorophenyl)methyl]-3-iodo-1,2,4-triazole
CID 79784814
5-chloro-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole
CID 66014899
3-[(3-chlorophenyl)methyl]-7-fluoroquinazolin-4-one
CID 40743497
1-chloro-3-fluorobenzene;ethane
CID 142804083
1-[(3-chlorophenyl)methyl]-3,4-dimethylpyrazole
CID 143458745
3-chloro-1-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 71309867
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
1-[(3-fluorophenyl)methyl]triazole
CID 12811470
1-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea
CID 39853385

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-4-ium?
The IUPAC name of 3-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-4-ium (CID 134121280) is 3-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-4-ium.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-4-ium?
The canonical SMILES for 3-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-4-ium is C[n+]1cn(Cc2cccc(F)c2)nc1-c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-4-ium?
The InChIKey is UFYJLWGOAKNVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN3/c1-20-11-21(10-12-4-2-7-15(18)8-12)19-16(20)13-5-3-6-14(17)9-13/h2-9,11H,10H2,1H3/q+1.
What are the key properties of 3-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-4-ium?
3-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-4-ium has a molecular weight of 302.76 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 134121280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).