3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,4-dimethyl-1,2,4-triazol-4-ium

C11H10ClF3N3O+ — CID 123237456

IUPAC3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,4-dimethyl-1,2,4-triazol-4-ium
SMILESCn1c[n+](C)c(-c2cc(Cl)cc(OC(F)(F)F)c2)n1
InChIInChI=1S/C11H10ClF3N3O/c1-17-6-18(2)16-10(17)7-3-8(12)5-9(4-7)19-11(13,14)15/h3-6H,1-2H3/q+1
InChIKeyPYLHMURFTSMBHW-UHFFFAOYSA-N
MW292.67 g/mol
LogP2.46
Rot. Bonds2

About 3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,4-dimethyl-1,2,4-triazol-4-ium

3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,4-dimethyl-1,2,4-triazol-4-ium (PubChem CID 123237456) has the molecular formula C11H10ClF3N3O+ and a molecular weight of 292.67 g/mol. Its IUPAC name is 3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,4-dimethyl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,4-dimethyl-1,2,4-triazol-4-ium
PubChem CID123237456
Molecular FormulaC11H10ClF3N3O+
Molecular Weight292.67 g/mol
Exact Mass292.05
IUPAC Name3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,4-dimethyl-1,2,4-triazol-4-ium
SMILESCn1c[n+](C)c(-c2cc(Cl)cc(OC(F)(F)F)c2)n1
InChIInChI=1S/C11H10ClF3N3O/c1-17-6-18(2)16-10(17)7-3-8(12)5-9(4-7)19-11(13,14)15/h3-6H,1-2H3/q+1
InChIKeyPYLHMURFTSMBHW-UHFFFAOYSA-N
XLogP2.46
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.67
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
CID 154001636
1-chloro-3-iodo-5-(trifluoromethoxy)benzene
CID 148567184
1-chloro-3-ethyl-5-(trifluoromethoxy)benzene;ethane
CID 143344817
1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidine
CID 175748238
CID 164791139
CID 164791139
3-(1-methylpyrazol-4-yl)-5-(trifluoromethoxy)phenol
CID 175836404
3-(3,5-dichlorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-amine
CID 58186760
propan-2-yl 3-[5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate
CID 76806709
1-[3-chloro-5-(trifluoromethoxy)phenyl]propan-2-amine
CID 170891292
2-chloro-6-methyl-4-(trifluoromethoxy)pyridine
CID 130089695
1-chloro-3-nitro-5-[3-(trifluoromethoxy)phenyl]benzene
CID 134629842
[3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-1-hydroxyprop-2-enyl] 2-methylpropyl carbonate
CID 123154416

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,4-dimethyl-1,2,4-triazol-4-ium?
The IUPAC name of 3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,4-dimethyl-1,2,4-triazol-4-ium (CID 123237456) is 3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,4-dimethyl-1,2,4-triazol-4-ium.
What is the SMILES notation for 3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,4-dimethyl-1,2,4-triazol-4-ium?
The canonical SMILES for 3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,4-dimethyl-1,2,4-triazol-4-ium is Cn1c[n+](C)c(-c2cc(Cl)cc(OC(F)(F)F)c2)n1.
What is the InChIKey of 3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,4-dimethyl-1,2,4-triazol-4-ium?
The InChIKey is PYLHMURFTSMBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N3O/c1-17-6-18(2)16-10(17)7-3-8(12)5-9(4-7)19-11(13,14)15/h3-6H,1-2H3/q+1.
What are the key properties of 3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,4-dimethyl-1,2,4-triazol-4-ium?
3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,4-dimethyl-1,2,4-triazol-4-ium has a molecular weight of 292.67 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,4-dimethyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 123237456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).