3-(3,5-dimethyl-1-adamantyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;2,2,2-trifluoroacetic acid

C19H26F3N3O2 — CID 69307735

IUPAC3-(3,5-dimethyl-1-adamantyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;2,2,2-trifluoroacetic acid
SMILESCC12CC3CC(C)(C1)CC(c1nnc4n1CCC4)(C3)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3.C2HF3O2/c1-15-6-12-7-16(2,9-15)11-17(8-12,10-15)14-19-18-13-4-3-5-20(13)14;3-2(4,5)1(6)7/h12H,3-11H2,1-2H3;(H,6,7)
InChIKeyFURNVXIVLWRADE-UHFFFAOYSA-N
MW385.43 g/mol
LogP4.11
Rot. Bonds1

About 3-(3,5-dimethyl-1-adamantyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;2,2,2-trifluoroacetic acid

3-(3,5-dimethyl-1-adamantyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;2,2,2-trifluoroacetic acid (PubChem CID 69307735) has the molecular formula C19H26F3N3O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1-adamantyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-1-adamantyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;2,2,2-trifluoroacetic acid
PubChem CID69307735
Molecular FormulaC19H26F3N3O2
Molecular Weight385.43 g/mol
Exact Mass385.20
IUPAC Name3-(3,5-dimethyl-1-adamantyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;2,2,2-trifluoroacetic acid
SMILESCC12CC3CC(C)(C1)CC(c1nnc4n1CCC4)(C3)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3.C2HF3O2/c1-15-6-12-7-16(2,9-15)11-17(8-12,10-15)14-19-18-13-4-3-5-20(13)14;3-2(4,5)1(6)7/h12H,3-11H2,1-2H3;(H,6,7)
InChIKeyFURNVXIVLWRADE-UHFFFAOYSA-N
XLogP4.11
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1-adamantyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(3,5-dimethyl-1-adamantyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;2,2,2-trifluoroacetic acid (CID 69307735) is 3-(3,5-dimethyl-1-adamantyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(3,5-dimethyl-1-adamantyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(3,5-dimethyl-1-adamantyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;2,2,2-trifluoroacetic acid is CC12CC3CC(C)(C1)CC(c1nnc4n1CCC4)(C3)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(3,5-dimethyl-1-adamantyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;2,2,2-trifluoroacetic acid?
The InChIKey is FURNVXIVLWRADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3.C2HF3O2/c1-15-6-12-7-16(2,9-15)11-17(8-12,10-15)14-19-18-13-4-3-5-20(13)14;3-2(4,5)1(6)7/h12H,3-11H2,1-2H3;(H,6,7).
What are the key properties of 3-(3,5-dimethyl-1-adamantyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;2,2,2-trifluoroacetic acid?
3-(3,5-dimethyl-1-adamantyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;2,2,2-trifluoroacetic acid has a molecular weight of 385.43 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1-adamantyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69307735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).