1-N,1-N-diethyl-4-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pentane-1,4-diamine

C16H25F3N6 — CID 71596120

IUPAC1-N,1-N-diethyl-4-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1cc(C)nc2nc(C(F)(F)F)nn12
InChIInChI=1S/C16H25F3N6/c1-5-24(6-2)9-7-8-11(3)20-13-10-12(4)21-15-22-14(16(17,18)19)23-25(13)15/h10-11,20H,5-9H2,1-4H3
InChIKeyJOHVSVYYEKATGH-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.37
Rot. Bonds8

About 1-N,1-N-diethyl-4-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pentane-1,4-diamine

1-N,1-N-diethyl-4-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pentane-1,4-diamine (PubChem CID 71596120) has the molecular formula C16H25F3N6 and a molecular weight of 358.41 g/mol. Its IUPAC name is 1-N,1-N-diethyl-4-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pentane-1,4-diamine.

Molecular Properties

Compound Name1-N,1-N-diethyl-4-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pentane-1,4-diamine
PubChem CID71596120
Molecular FormulaC16H25F3N6
Molecular Weight358.41 g/mol
Exact Mass358.21
IUPAC Name1-N,1-N-diethyl-4-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1cc(C)nc2nc(C(F)(F)F)nn12
InChIInChI=1S/C16H25F3N6/c1-5-24(6-2)9-7-8-11(3)20-13-10-12(4)21-15-22-14(16(17,18)19)23-25(13)15/h10-11,20H,5-9H2,1-4H3
InChIKeyJOHVSVYYEKATGH-UHFFFAOYSA-N
XLogP3.37
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-4-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pentane-1,4-diamine?
The IUPAC name of 1-N,1-N-diethyl-4-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pentane-1,4-diamine (CID 71596120) is 1-N,1-N-diethyl-4-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pentane-1,4-diamine.
What is the SMILES notation for 1-N,1-N-diethyl-4-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pentane-1,4-diamine?
The canonical SMILES for 1-N,1-N-diethyl-4-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pentane-1,4-diamine is CCN(CC)CCCC(C)Nc1cc(C)nc2nc(C(F)(F)F)nn12.
What is the InChIKey of 1-N,1-N-diethyl-4-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pentane-1,4-diamine?
The InChIKey is JOHVSVYYEKATGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N6/c1-5-24(6-2)9-7-8-11(3)20-13-10-12(4)21-15-22-14(16(17,18)19)23-25(13)15/h10-11,20H,5-9H2,1-4H3.
What are the key properties of 1-N,1-N-diethyl-4-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pentane-1,4-diamine?
1-N,1-N-diethyl-4-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pentane-1,4-diamine has a molecular weight of 358.41 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethyl-4-N-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pentane-1,4-diamine is sourced from PubChem (CID 71596120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).