2-[[1-alumanyl-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

C16H17AlClF3N6O3 — CID 147651382

IUPAC2-[[1-alumanyl-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESC[C@@H](O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1[AlH2]
InChIInChI=1S/C16H15ClF3N6O3.Al.2H/c1-8(27)13-21-12(22-23-13)7-26-15(29)25(6-11(28)16(18,19)20)14(24-26)9-2-4-10(17)5-3-9;;;/h2-5,8,11,27-28H,6-7H2,1H3;;;/q-1;+1;;/t8-,11+;;;/m1.../s1
InChIKeyGJOJPOGRWKXUQK-BUMNEDFOSA-N
MW460.78 g/mol
LogP0.38
Rot. Bonds6

About 2-[[1-alumanyl-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

2-[[1-alumanyl-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 147651382) has the molecular formula C16H17AlClF3N6O3 and a molecular weight of 460.78 g/mol. Its IUPAC name is 2-[[1-alumanyl-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[[1-alumanyl-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
PubChem CID147651382
Molecular FormulaC16H17AlClF3N6O3
Molecular Weight460.78 g/mol
Exact Mass460.08
IUPAC Name2-[[1-alumanyl-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESC[C@@H](O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1[AlH2]
InChIInChI=1S/C16H15ClF3N6O3.Al.2H/c1-8(27)13-21-12(22-23-13)7-26-15(29)25(6-11(28)16(18,19)20)14(24-26)9-2-4-10(17)5-3-9;;;/h2-5,8,11,27-28H,6-7H2,1H3;;;/q-1;+1;;/t8-,11+;;;/m1.../s1
InChIKeyGJOJPOGRWKXUQK-BUMNEDFOSA-N
XLogP0.38
TPSA110.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.78
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[1-alumanyl-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-alumanyl-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[[1-alumanyl-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 147651382) is 2-[[1-alumanyl-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[[1-alumanyl-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[[1-alumanyl-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is C[C@@H](O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1[AlH2].
What is the InChIKey of 2-[[1-alumanyl-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The InChIKey is GJOJPOGRWKXUQK-BUMNEDFOSA-N. The full InChI is InChI=1S/C16H15ClF3N6O3.Al.2H/c1-8(27)13-21-12(22-23-13)7-26-15(29)25(6-11(28)16(18,19)20)14(24-26)9-2-4-10(17)5-3-9;;;/h2-5,8,11,27-28H,6-7H2,1H3;;;/q-1;+1;;/t8-,11+;;;/m1.../s1.
What are the key properties of 2-[[1-alumanyl-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
2-[[1-alumanyl-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one has a molecular weight of 460.78 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-alumanyl-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 147651382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).