2-[[5-(1-aminoethyl)-1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

C22H20ClF4N7O2 — CID 142564138

IUPAC2-[[5-(1-aminoethyl)-1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESCC(N)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(F)c1
InChIInChI=1S/C22H20ClF4N7O2/c1-12(28)19-29-18(30-34(19)16-4-2-3-15(24)9-16)11-33-21(36)32(10-17(35)22(25,26)27)20(31-33)13-5-7-14(23)8-6-13/h2-9,12,17,35H,10-11,28H2,1H3/t12?,17-/m0/s1
InChIKeyLXQMQWSPPDRHOL-TYJDENFWSA-N
MW525.89 g/mol
LogP3.08
Rot. Bonds7

About 2-[[5-(1-aminoethyl)-1-(3-fluorophenyl)-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-[[5-(1-aminoethyl)-1-(3-fluorophenyl)-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 142564138) has the molecular formula C22H20ClF4N7O2 and a molecular weight of 525.89 g/mol. Its IUPAC name is 2-[[5-(1-aminoethyl)-1-(3-fluorophenyl)-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-[[5-(1-aminoethyl)-1-(3-fluorophenyl)-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 CID142564138
Molecular FormulaC22H20ClF4N7O2
Molecular Weight525.89 g/mol
Exact Mass525.13
IUPAC Name2-[[5-(1-aminoethyl)-1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESCC(N)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(F)c1
InChIInChI=1S/C22H20ClF4N7O2/c1-12(28)19-29-18(30-34(19)16-4-2-3-15(24)9-16)11-33-21(36)32(10-17(35)22(25,26)27)20(31-33)13-5-7-14(23)8-6-13/h2-9,12,17,35H,10-11,28H2,1H3/t12?,17-/m0/s1
InChIKeyLXQMQWSPPDRHOL-TYJDENFWSA-N
XLogP3.08
TPSA116.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.89
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[5-(1-aminoethyl)-1-(3-fluorophenyl)-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-[[5-(1-aminoethyl)-1-(3-fluorophenyl)-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-[[5-(1-aminoethyl)-1-(3-fluorophenyl)-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 142564138) is 2-[[5-(1-aminoethyl)-1-(3-fluorophenyl)-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-[[5-(1-aminoethyl)-1-(3-fluorophenyl)-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-[[5-(1-aminoethyl)-1-(3-fluorophenyl)-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 CC(N)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(F)c1.
What is the InChIKey of 2-[[5-(1-aminoethyl)-1-(3-fluorophenyl)-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 LXQMQWSPPDRHOL-TYJDENFWSA-N. The full InChI is InChI=1S/C22H20ClF4N7O2/c1-12(28)19-29-18(30-34(19)16-4-2-3-15(24)9-16)11-33-21(36)32(10-17(35)22(25,26)27)20(31-33)13-5-7-14(23)8-6-13/h2-9,12,17,35H,10-11,28H2,1H3/t12?,17-/m0/s1.
What are the key properties of 2-[[5-(1-aminoethyl)-1-(3-fluorophenyl)-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-[[5-(1-aminoethyl)-1-(3-fluorophenyl)-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 525.89 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-aminoethyl)-1-(3-fluorophenyl)-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 142564138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).