5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-yltriazolo[4,5-b]pyrazin-3-ium

C19H23F3N5O2+ — CID 59995679

IUPAC5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-yltriazolo[4,5-b]pyrazin-3-ium
SMILESCCC(CC)n1n[n+](C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)nc21
InChIInChI=1S/C19H23F3N5O2/c1-6-12(7-2)27-18-17(26(4)25-27)24-16(11(3)23-18)14-9-8-13(10-15(14)28-5)29-19(20,21)22/h8-10,12H,6-7H2,1-5H3/q+1
InChIKeyOUAFQOLHEPCYLE-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.89
Rot. Bonds6

About 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-yltriazolo[4,5-b]pyrazin-3-ium

5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-yltriazolo[4,5-b]pyrazin-3-ium (PubChem CID 59995679) has the molecular formula C19H23F3N5O2+ and a molecular weight of 410.42 g/mol. Its IUPAC name is 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-yltriazolo[4,5-b]pyrazin-3-ium.

Molecular Properties

Compound Name5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-yltriazolo[4,5-b]pyrazin-3-ium
PubChem CID59995679
Molecular FormulaC19H23F3N5O2+
Molecular Weight410.42 g/mol
Exact Mass410.18
IUPAC Name5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-yltriazolo[4,5-b]pyrazin-3-ium
SMILESCCC(CC)n1n[n+](C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)nc21
InChIInChI=1S/C19H23F3N5O2/c1-6-12(7-2)27-18-17(26(4)25-27)24-16(11(3)23-18)14-9-8-13(10-15(14)28-5)29-19(20,21)22/h8-10,12H,6-7H2,1-5H3/q+1
InChIKeyOUAFQOLHEPCYLE-UHFFFAOYSA-N
XLogP3.89
TPSA65.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,6-diethyl-5-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-pentan-3-ylpyrazin-2-amine
CID 10223332
3,6-diethyl-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-pentan-3-ylpyrazin-2-amine
CID 53310132
3-Methoxy-4-[2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenol
CID 142401390
[3-(2,4-Dimethoxy-phenyl)-2,5-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl]-dipropyl-amine
CID 44290322
[3-(2,4-Dimethoxy-phenyl)-2,5-dimethyl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]-dipropyl-amine
CID 44307737
N-butyl-3-(2,4-dimethoxyphenyl)-N-ethyl-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 44347138
5-(4-Fluorophenyl)-3-[(4-methoxyphenyl)methyl]triazolo[4,5-b]pyrazine
CID 70677399
2-(2,4-dimethoxyphenyl)-N,N-dimethylimidazo[1,2-a]pyridin-7-amine
CID 168275531
2-(2,4-Dimethoxyphenyl)-7-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridine
CID 168280164
6-[2-Methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 134555536
3-(Difluoromethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 134555574
Phenol, 4-imidazo(1,2-b)pyridazin-2-yl-3-methoxy-, methanesulfonate (ester)
CID 13670609

Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-yltriazolo[4,5-b]pyrazin-3-ium?
The IUPAC name of 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-yltriazolo[4,5-b]pyrazin-3-ium (CID 59995679) is 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-yltriazolo[4,5-b]pyrazin-3-ium.
What is the SMILES notation for 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-yltriazolo[4,5-b]pyrazin-3-ium?
The canonical SMILES for 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-yltriazolo[4,5-b]pyrazin-3-ium is CCC(CC)n1n[n+](C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)nc21.
What is the InChIKey of 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-yltriazolo[4,5-b]pyrazin-3-ium?
The InChIKey is OUAFQOLHEPCYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N5O2/c1-6-12(7-2)27-18-17(26(4)25-27)24-16(11(3)23-18)14-9-8-13(10-15(14)28-5)29-19(20,21)22/h8-10,12H,6-7H2,1-5H3/q+1.
What are the key properties of 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-yltriazolo[4,5-b]pyrazin-3-ium?
5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-yltriazolo[4,5-b]pyrazin-3-ium has a molecular weight of 410.42 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-yltriazolo[4,5-b]pyrazin-3-ium is sourced from PubChem (CID 59995679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).