6-pyrazol-1-yl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine

C10H12F3N7O — CID 80818935

IUPAC6-pyrazol-1-yl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCCOCC(F)(F)F)nc(-n2cccn2)n1
InChIInChI=1S/C10H12F3N7O/c11-10(12,13)6-21-5-3-15-8-17-7(14)18-9(19-8)20-4-1-2-16-20/h1-2,4H,3,5-6H2,(H3,14,15,17,18,19)
InChIKeyUABPITHRKRPQQE-UHFFFAOYSA-N
MW303.25 g/mol
LogP0.63
Rot. Bonds6

About 6-pyrazol-1-yl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine

6-pyrazol-1-yl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 80818935) has the molecular formula C10H12F3N7O and a molecular weight of 303.25 g/mol. Its IUPAC name is 6-pyrazol-1-yl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-pyrazol-1-yl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine
PubChem CID80818935
Molecular FormulaC10H12F3N7O
Molecular Weight303.25 g/mol
Exact Mass303.11
IUPAC Name6-pyrazol-1-yl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCCOCC(F)(F)F)nc(-n2cccn2)n1
InChIInChI=1S/C10H12F3N7O/c11-10(12,13)6-21-5-3-15-8-17-7(14)18-9(19-8)20-4-1-2-16-20/h1-2,4H,3,5-6H2,(H3,14,15,17,18,19)
InChIKeyUABPITHRKRPQQE-UHFFFAOYSA-N
XLogP0.63
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 6-pyrazol-1-yl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-pyrazol-1-yl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine (CID 80818935) is 6-pyrazol-1-yl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-pyrazol-1-yl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-pyrazol-1-yl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine is Nc1nc(NCCOCC(F)(F)F)nc(-n2cccn2)n1.
What is the InChIKey of 6-pyrazol-1-yl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is UABPITHRKRPQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N7O/c11-10(12,13)6-21-5-3-15-8-17-7(14)18-9(19-8)20-4-1-2-16-20/h1-2,4H,3,5-6H2,(H3,14,15,17,18,19).
What are the key properties of 6-pyrazol-1-yl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine?
6-pyrazol-1-yl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 303.25 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyrazol-1-yl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80818935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).