1-[1-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-triazole-3-carbonitrile;2,2,2-trifluoroacetic acid

C18H18F3N7O3 — CID 166208546

IUPAC1-[1-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-triazole-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(c1nc(-c2ccc(CN(C)C)cc2)no1)n1cnc(C#N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17N7O.C2HF3O2/c1-11(23-10-18-14(8-17)20-23)16-19-15(21-24-16)13-6-4-12(5-7-13)9-22(2)3;3-2(4,5)1(6)7/h4-7,10-11H,9H2,1-3H3;(H,6,7)
InChIKeyMVRGHZDPTBOYFT-UHFFFAOYSA-N
MW437.38 g/mol
LogP2.50
Rot. Bonds5

About 1-[1-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-triazole-3-carbonitrile;2,2,2-trifluoroacetic acid

1-[1-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-triazole-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 166208546) has the molecular formula C18H18F3N7O3 and a molecular weight of 437.38 g/mol. Its IUPAC name is 1-[1-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-triazole-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-triazole-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID166208546
Molecular FormulaC18H18F3N7O3
Molecular Weight437.38 g/mol
Exact Mass437.14
IUPAC Name1-[1-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-triazole-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(c1nc(-c2ccc(CN(C)C)cc2)no1)n1cnc(C#N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17N7O.C2HF3O2/c1-11(23-10-18-14(8-17)20-23)16-19-15(21-24-16)13-6-4-12(5-7-13)9-22(2)3;3-2(4,5)1(6)7/h4-7,10-11H,9H2,1-3H3;(H,6,7)
InChIKeyMVRGHZDPTBOYFT-UHFFFAOYSA-N
XLogP2.50
TPSA133.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[1-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-triazole-3-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-triazole-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-triazole-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 166208546) is 1-[1-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-triazole-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-triazole-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-triazole-3-carbonitrile;2,2,2-trifluoroacetic acid is CC(c1nc(-c2ccc(CN(C)C)cc2)no1)n1cnc(C#N)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-triazole-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is MVRGHZDPTBOYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O.C2HF3O2/c1-11(23-10-18-14(8-17)20-23)16-19-15(21-24-16)13-6-4-12(5-7-13)9-22(2)3;3-2(4,5)1(6)7/h4-7,10-11H,9H2,1-3H3;(H,6,7).
What are the key properties of 1-[1-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-triazole-3-carbonitrile;2,2,2-trifluoroacetic acid?
1-[1-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-triazole-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 437.38 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-triazole-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166208546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).