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

C10H12F3N7 — CID 115523062

IUPAC6-pyrazol-1-yl-2-N-(4,4,4-trifluorobutyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCCCC(F)(F)F)nc(-n2cccn2)n1
InChIInChI=1S/C10H12F3N7/c11-10(12,13)3-1-4-15-8-17-7(14)18-9(19-8)20-6-2-5-16-20/h2,5-6H,1,3-4H2,(H3,14,15,17,18,19)
InChIKeyVLRJNWCUWKACDV-UHFFFAOYSA-N
MW287.25 g/mol
LogP1.39
Rot. Bonds5

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

6-pyrazol-1-yl-2-N-(4,4,4-trifluorobutyl)-1,3,5-triazine-2,4-diamine (PubChem CID 115523062) has the molecular formula C10H12F3N7 and a molecular weight of 287.25 g/mol. Its IUPAC name is 6-pyrazol-1-yl-2-N-(4,4,4-trifluorobutyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-pyrazol-1-yl-2-N-(4,4,4-trifluorobutyl)-1,3,5-triazine-2,4-diamine
PubChem CID115523062
Molecular FormulaC10H12F3N7
Molecular Weight287.25 g/mol
Exact Mass287.11
IUPAC Name6-pyrazol-1-yl-2-N-(4,4,4-trifluorobutyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCCCC(F)(F)F)nc(-n2cccn2)n1
InChIInChI=1S/C10H12F3N7/c11-10(12,13)3-1-4-15-8-17-7(14)18-9(19-8)20-6-2-5-16-20/h2,5-6H,1,3-4H2,(H3,14,15,17,18,19)
InChIKeyVLRJNWCUWKACDV-UHFFFAOYSA-N
XLogP1.39
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 51.39
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-(4,4,4-trifluorobutyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-pyrazol-1-yl-2-N-(4,4,4-trifluorobutyl)-1,3,5-triazine-2,4-diamine (CID 115523062) is 6-pyrazol-1-yl-2-N-(4,4,4-trifluorobutyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-pyrazol-1-yl-2-N-(4,4,4-trifluorobutyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-pyrazol-1-yl-2-N-(4,4,4-trifluorobutyl)-1,3,5-triazine-2,4-diamine is Nc1nc(NCCCC(F)(F)F)nc(-n2cccn2)n1.
What is the InChIKey of 6-pyrazol-1-yl-2-N-(4,4,4-trifluorobutyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is VLRJNWCUWKACDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N7/c11-10(12,13)3-1-4-15-8-17-7(14)18-9(19-8)20-6-2-5-16-20/h2,5-6H,1,3-4H2,(H3,14,15,17,18,19).
What are the key properties of 6-pyrazol-1-yl-2-N-(4,4,4-trifluorobutyl)-1,3,5-triazine-2,4-diamine?
6-pyrazol-1-yl-2-N-(4,4,4-trifluorobutyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 287.25 g/mol, XLogP of 1.39, 5 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-(4,4,4-trifluorobutyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 115523062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).