6-pyrazol-1-yl-2-N-(5,5,5-trifluoropentyl)-1,3,5-triazine-2,4-diamine

C11H14F3N7 — CID 115523188

IUPAC6-pyrazol-1-yl-2-N-(5,5,5-trifluoropentyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCCCCC(F)(F)F)nc(-n2cccn2)n1
InChIInChI=1S/C11H14F3N7/c12-11(13,14)4-1-2-5-16-9-18-8(15)19-10(20-9)21-7-3-6-17-21/h3,6-7H,1-2,4-5H2,(H3,15,16,18,19,20)
InChIKeyAQNUXZLYMYJTRN-UHFFFAOYSA-N
MW301.28 g/mol
LogP1.78
Rot. Bonds6

About 6-pyrazol-1-yl-2-N-(5,5,5-trifluoropentyl)-1,3,5-triazine-2,4-diamine

6-pyrazol-1-yl-2-N-(5,5,5-trifluoropentyl)-1,3,5-triazine-2,4-diamine (PubChem CID 115523188) has the molecular formula C11H14F3N7 and a molecular weight of 301.28 g/mol. Its IUPAC name is 6-pyrazol-1-yl-2-N-(5,5,5-trifluoropentyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-pyrazol-1-yl-2-N-(5,5,5-trifluoropentyl)-1,3,5-triazine-2,4-diamine
PubChem CID115523188
Molecular FormulaC11H14F3N7
Molecular Weight301.28 g/mol
Exact Mass301.13
IUPAC Name6-pyrazol-1-yl-2-N-(5,5,5-trifluoropentyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCCCCC(F)(F)F)nc(-n2cccn2)n1
InChIInChI=1S/C11H14F3N7/c12-11(13,14)4-1-2-5-16-9-18-8(15)19-10(20-9)21-7-3-6-17-21/h3,6-7H,1-2,4-5H2,(H3,15,16,18,19,20)
InChIKeyAQNUXZLYMYJTRN-UHFFFAOYSA-N
XLogP1.78
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(5,5,5-trifluoropentyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-pyrazol-1-yl-2-N-(5,5,5-trifluoropentyl)-1,3,5-triazine-2,4-diamine (CID 115523188) is 6-pyrazol-1-yl-2-N-(5,5,5-trifluoropentyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-pyrazol-1-yl-2-N-(5,5,5-trifluoropentyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-pyrazol-1-yl-2-N-(5,5,5-trifluoropentyl)-1,3,5-triazine-2,4-diamine is Nc1nc(NCCCCC(F)(F)F)nc(-n2cccn2)n1.
What is the InChIKey of 6-pyrazol-1-yl-2-N-(5,5,5-trifluoropentyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is AQNUXZLYMYJTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N7/c12-11(13,14)4-1-2-5-16-9-18-8(15)19-10(20-9)21-7-3-6-17-21/h3,6-7H,1-2,4-5H2,(H3,15,16,18,19,20).
What are the key properties of 6-pyrazol-1-yl-2-N-(5,5,5-trifluoropentyl)-1,3,5-triazine-2,4-diamine?
6-pyrazol-1-yl-2-N-(5,5,5-trifluoropentyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 301.28 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyrazol-1-yl-2-N-(5,5,5-trifluoropentyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 115523188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).