1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine

C13H22F3N5O — CID 167764021

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine
SMILESCc1nnc(CN2CCN(CCOCC(F)(F)F)CC2)n1C
InChIInChI=1S/C13H22F3N5O/c1-11-17-18-12(19(11)2)9-21-5-3-20(4-6-21)7-8-22-10-13(14,15)16/h3-10H2,1-2H3
InChIKeyVRPIMNDZNYSLDZ-UHFFFAOYSA-N
MW321.35 g/mol
LogP0.82
Rot. Bonds6

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine (PubChem CID 167764021) has the molecular formula C13H22F3N5O and a molecular weight of 321.35 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine
PubChem CID167764021
Molecular FormulaC13H22F3N5O
Molecular Weight321.35 g/mol
Exact Mass321.18
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine
SMILESCc1nnc(CN2CCN(CCOCC(F)(F)F)CC2)n1C
InChIInChI=1S/C13H22F3N5O/c1-11-17-18-12(19(11)2)9-21-5-3-20(4-6-21)7-8-22-10-13(14,15)16/h3-10H2,1-2H3
InChIKeyVRPIMNDZNYSLDZ-UHFFFAOYSA-N
XLogP0.82
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine (CID 167764021) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine is Cc1nnc(CN2CCN(CCOCC(F)(F)F)CC2)n1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine?
The InChIKey is VRPIMNDZNYSLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N5O/c1-11-17-18-12(19(11)2)9-21-5-3-20(4-6-21)7-8-22-10-13(14,15)16/h3-10H2,1-2H3.
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine has a molecular weight of 321.35 g/mol, XLogP of 0.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine is sourced from PubChem (CID 167764021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).