[5-amino-3-[4-(2,2,2-trifluoroethoxy)anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone

C20H20F3N5O3 — CID 66929469

IUPAC[5-amino-3-[4-(2,2,2-trifluoroethoxy)anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(C(=O)n2nc(Nc3ccc(OCC(F)(F)F)cc3)nc2N)cc1
InChIInChI=1S/C20H20F3N5O3/c1-12(2)31-16-7-3-13(4-8-16)17(29)28-18(24)26-19(27-28)25-14-5-9-15(10-6-14)30-11-20(21,22)23/h3-10,12H,11H2,1-2H3,(H3,24,25,26,27)
InChIKeyPISIQYPJOQFVTJ-UHFFFAOYSA-N
MW435.41 g/mol
LogP4.02
Rot. Bonds7

About [5-amino-3-[4-(2,2,2-trifluoroethoxy)anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone

[5-amino-3-[4-(2,2,2-trifluoroethoxy)anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone (PubChem CID 66929469) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is [5-amino-3-[4-(2,2,2-trifluoroethoxy)anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-[4-(2,2,2-trifluoroethoxy)anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone
PubChem CID66929469
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC Name[5-amino-3-[4-(2,2,2-trifluoroethoxy)anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(C(=O)n2nc(Nc3ccc(OCC(F)(F)F)cc3)nc2N)cc1
InChIInChI=1S/C20H20F3N5O3/c1-12(2)31-16-7-3-13(4-8-16)17(29)28-18(24)26-19(27-28)25-14-5-9-15(10-6-14)30-11-20(21,22)23/h3-10,12H,11H2,1-2H3,(H3,24,25,26,27)
InChIKeyPISIQYPJOQFVTJ-UHFFFAOYSA-N
XLogP4.02
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [5-amino-3-[4-(2,2,2-trifluoroethoxy)anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone 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 [5-amino-3-[4-(2,2,2-trifluoroethoxy)anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone?
The IUPAC name of [5-amino-3-[4-(2,2,2-trifluoroethoxy)anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone (CID 66929469) is [5-amino-3-[4-(2,2,2-trifluoroethoxy)anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [5-amino-3-[4-(2,2,2-trifluoroethoxy)anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [5-amino-3-[4-(2,2,2-trifluoroethoxy)anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone is CC(C)Oc1ccc(C(=O)n2nc(Nc3ccc(OCC(F)(F)F)cc3)nc2N)cc1.
What is the InChIKey of [5-amino-3-[4-(2,2,2-trifluoroethoxy)anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone?
The InChIKey is PISIQYPJOQFVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-12(2)31-16-7-3-13(4-8-16)17(29)28-18(24)26-19(27-28)25-14-5-9-15(10-6-14)30-11-20(21,22)23/h3-10,12H,11H2,1-2H3,(H3,24,25,26,27).
What are the key properties of [5-amino-3-[4-(2,2,2-trifluoroethoxy)anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone?
[5-amino-3-[4-(2,2,2-trifluoroethoxy)anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone has a molecular weight of 435.41 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-[4-(2,2,2-trifluoroethoxy)anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 66929469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).