N',N'-dimethyl-N-[7-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propane-1,3-diamine

C12H17F3N6 — CID 66781182

IUPACN',N'-dimethyl-N-[7-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propane-1,3-diamine
SMILESCc1cc(C(F)(F)F)nc2nc(NCCCN(C)C)nn12
InChIInChI=1S/C12H17F3N6/c1-8-7-9(12(13,14)15)17-11-18-10(19-21(8)11)16-5-4-6-20(2)3/h7H,4-6H2,1-3H3,(H,16,19)
InChIKeyBMQNPHIJPFYVGH-UHFFFAOYSA-N
MW302.30 g/mol
LogP1.82
Rot. Bonds5

About N',N'-dimethyl-N-[7-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propane-1,3-diamine

N',N'-dimethyl-N-[7-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propane-1,3-diamine (PubChem CID 66781182) has the molecular formula C12H17F3N6 and a molecular weight of 302.30 g/mol. Its IUPAC name is N',N'-dimethyl-N-[7-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[7-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propane-1,3-diamine
PubChem CID66781182
Molecular FormulaC12H17F3N6
Molecular Weight302.30 g/mol
Exact Mass302.15
IUPAC NameN',N'-dimethyl-N-[7-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propane-1,3-diamine
SMILESCc1cc(C(F)(F)F)nc2nc(NCCCN(C)C)nn12
InChIInChI=1S/C12H17F3N6/c1-8-7-9(12(13,14)15)17-11-18-10(19-21(8)11)16-5-4-6-20(2)3/h7H,4-6H2,1-3H3,(H,16,19)
InChIKeyBMQNPHIJPFYVGH-UHFFFAOYSA-N
XLogP1.82
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
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 N',N'-dimethyl-N-[7-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[7-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propane-1,3-diamine (CID 66781182) is N',N'-dimethyl-N-[7-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[7-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[7-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propane-1,3-diamine is Cc1cc(C(F)(F)F)nc2nc(NCCCN(C)C)nn12.
What is the InChIKey of N',N'-dimethyl-N-[7-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propane-1,3-diamine?
The InChIKey is BMQNPHIJPFYVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N6/c1-8-7-9(12(13,14)15)17-11-18-10(19-21(8)11)16-5-4-6-20(2)3/h7H,4-6H2,1-3H3,(H,16,19).
What are the key properties of N',N'-dimethyl-N-[7-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propane-1,3-diamine?
N',N'-dimethyl-N-[7-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propane-1,3-diamine has a molecular weight of 302.30 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[7-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propane-1,3-diamine is sourced from PubChem (CID 66781182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).