1-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium

C10H10F3N4+ — CID 59757553

IUPAC1-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium
SMILESCn1nc(C(F)(F)F)nc1-c1cccc[n+]1C
InChIInChI=1S/C10H10F3N4/c1-16-6-4-3-5-7(16)8-14-9(10(11,12)13)15-17(8)2/h3-6H,1-2H3/q+1
InChIKeyCTLAEFQQFKNRAQ-UHFFFAOYSA-N
MW243.21 g/mol
LogP1.33
Rot. Bonds1

About 1-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium

1-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium (PubChem CID 59757553) has the molecular formula C10H10F3N4+ and a molecular weight of 243.21 g/mol. Its IUPAC name is 1-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium
PubChem CID59757553
Molecular FormulaC10H10F3N4+
Molecular Weight243.21 g/mol
Exact Mass243.09
IUPAC Name1-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium
SMILESCn1nc(C(F)(F)F)nc1-c1cccc[n+]1C
InChIInChI=1S/C10H10F3N4/c1-16-6-4-3-5-7(16)8-14-9(10(11,12)13)15-17(8)2/h3-6H,1-2H3/q+1
InChIKeyCTLAEFQQFKNRAQ-UHFFFAOYSA-N
XLogP1.33
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 51.33
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium (CID 59757553) is 1-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium is Cn1nc(C(F)(F)F)nc1-c1cccc[n+]1C.
What is the InChIKey of 1-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium?
The InChIKey is CTLAEFQQFKNRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N4/c1-16-6-4-3-5-7(16)8-14-9(10(11,12)13)15-17(8)2/h3-6H,1-2H3/q+1.
What are the key properties of 1-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium?
1-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium has a molecular weight of 243.21 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium is sourced from PubChem (CID 59757553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).