2-methyl-1-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine

C15H20F3N5O — CID 136570344

IUPAC2-methyl-1-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCC(C)C(N)c1noc(Cn2nc(C(F)(F)F)c3c2CCCC3)n1
InChIInChI=1S/C15H20F3N5O/c1-8(2)12(19)14-20-11(24-22-14)7-23-10-6-4-3-5-9(10)13(21-23)15(16,17)18/h8,12H,3-7,19H2,1-2H3
InChIKeyKBIWCEWADQRQBD-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.87
Rot. Bonds4

About 2-methyl-1-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine

2-methyl-1-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 136570344) has the molecular formula C15H20F3N5O and a molecular weight of 343.35 g/mol. Its IUPAC name is 2-methyl-1-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-1-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID136570344
Molecular FormulaC15H20F3N5O
Molecular Weight343.35 g/mol
Exact Mass343.16
IUPAC Name2-methyl-1-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCC(C)C(N)c1noc(Cn2nc(C(F)(F)F)c3c2CCCC3)n1
InChIInChI=1S/C15H20F3N5O/c1-8(2)12(19)14-20-11(24-22-14)7-23-10-6-4-3-5-9(10)13(21-23)15(16,17)18/h8,12H,3-7,19H2,1-2H3
InChIKeyKBIWCEWADQRQBD-UHFFFAOYSA-N
XLogP2.87
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of 2-methyl-1-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 136570344) is 2-methyl-1-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for 2-methyl-1-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for 2-methyl-1-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine is CC(C)C(N)c1noc(Cn2nc(C(F)(F)F)c3c2CCCC3)n1.
What is the InChIKey of 2-methyl-1-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is KBIWCEWADQRQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5O/c1-8(2)12(19)14-20-11(24-22-14)7-23-10-6-4-3-5-9(10)13(21-23)15(16,17)18/h8,12H,3-7,19H2,1-2H3.
What are the key properties of 2-methyl-1-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine?
2-methyl-1-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine has a molecular weight of 343.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine is sourced from PubChem (CID 136570344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).