(3R)-3,5-dimethyl-3,4-dihydro-2H-pyrrole;2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C18H30F3N7O — CID 160864453

IUPAC(3R)-3,5-dimethyl-3,4-dihydro-2H-pyrrole;2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC1=NC[C@H](C)C1.Cc1nc(C)n(CC(F)(F)F)n1.Cc1nc(C)n(CCO)n1
InChIInChI=1S/C6H8F3N3.C6H11N3O.C6H11N/c1-4-10-5(2)12(11-4)3-6(7,8)9;1-5-7-6(2)9(8-5)3-4-10;1-5-3-6(2)7-4-5/h3H2,1-2H3;10H,3-4H2,1-2H3;5H,3-4H2,1-2H3/t;;5-/m..1/s1
InChIKeySKXPZSCIDYFQER-XHYJPTDKSA-N
MW417.48 g/mol
LogP2.83
Rot. Bonds3

About (3R)-3,5-dimethyl-3,4-dihydro-2H-pyrrole;2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

(3R)-3,5-dimethyl-3,4-dihydro-2H-pyrrole;2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 160864453) has the molecular formula C18H30F3N7O and a molecular weight of 417.48 g/mol. Its IUPAC name is (3R)-3,5-dimethyl-3,4-dihydro-2H-pyrrole;2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name(3R)-3,5-dimethyl-3,4-dihydro-2H-pyrrole;2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID160864453
Molecular FormulaC18H30F3N7O
Molecular Weight417.48 g/mol
Exact Mass417.25
IUPAC Name(3R)-3,5-dimethyl-3,4-dihydro-2H-pyrrole;2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC1=NC[C@H](C)C1.Cc1nc(C)n(CC(F)(F)F)n1.Cc1nc(C)n(CCO)n1
InChIInChI=1S/C6H8F3N3.C6H11N3O.C6H11N/c1-4-10-5(2)12(11-4)3-6(7,8)9;1-5-7-6(2)9(8-5)3-4-10;1-5-3-6(2)7-4-5/h3H2,1-2H3;10H,3-4H2,1-2H3;5H,3-4H2,1-2H3/t;;5-/m..1/s1
InChIKeySKXPZSCIDYFQER-XHYJPTDKSA-N
XLogP2.83
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-3,5-dimethyl-3,4-dihydro-2H-pyrrole;2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole with MolForge

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Related Compounds

2-[5-Cyclopropyl-3-[[2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclopropyl]methyl]-1,2,4-triazol-1-yl]ethanol
CID 146511984
2-(3,5-Dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 159564677

Frequently Asked Questions

What is the IUPAC name of (3R)-3,5-dimethyl-3,4-dihydro-2H-pyrrole;2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of (3R)-3,5-dimethyl-3,4-dihydro-2H-pyrrole;2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 160864453) is (3R)-3,5-dimethyl-3,4-dihydro-2H-pyrrole;2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for (3R)-3,5-dimethyl-3,4-dihydro-2H-pyrrole;2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for (3R)-3,5-dimethyl-3,4-dihydro-2H-pyrrole;2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is CC1=NC[C@H](C)C1.Cc1nc(C)n(CC(F)(F)F)n1.Cc1nc(C)n(CCO)n1.
What is the InChIKey of (3R)-3,5-dimethyl-3,4-dihydro-2H-pyrrole;2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is SKXPZSCIDYFQER-XHYJPTDKSA-N. The full InChI is InChI=1S/C6H8F3N3.C6H11N3O.C6H11N/c1-4-10-5(2)12(11-4)3-6(7,8)9;1-5-7-6(2)9(8-5)3-4-10;1-5-3-6(2)7-4-5/h3H2,1-2H3;10H,3-4H2,1-2H3;5H,3-4H2,1-2H3/t;;5-/m..1/s1.
What are the key properties of (3R)-3,5-dimethyl-3,4-dihydro-2H-pyrrole;2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
(3R)-3,5-dimethyl-3,4-dihydro-2H-pyrrole;2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 417.48 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,5-dimethyl-3,4-dihydro-2H-pyrrole;2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 160864453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).