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

C21H19Cl2F3N8O2 — CID 155071336

IUPAC2-[[5-(1-aminoethyl)-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
SMILESCC(N)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)nn1-c1ncccc1Cl
InChIInChI=1S/C21H19Cl2F3N8O2/c1-11(27)17-29-16(30-34(17)19-14(23)3-2-8-28-19)10-33-20(36)32(9-15(35)21(24,25)26)18(31-33)12-4-6-13(22)7-5-12/h2-8,11,15,35H,9-10,27H2,1H3
InChIKeyREFZFZDNVBFIMY-UHFFFAOYSA-N
MW543.34 g/mol
LogP2.99
Rot. Bonds7

About 2-[[5-(1-aminoethyl)-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one

2-[[5-(1-aminoethyl)-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (PubChem CID 155071336) has the molecular formula C21H19Cl2F3N8O2 and a molecular weight of 543.34 g/mol. Its IUPAC name is 2-[[5-(1-aminoethyl)-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[[5-(1-aminoethyl)-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
PubChem CID155071336
Molecular FormulaC21H19Cl2F3N8O2
Molecular Weight543.34 g/mol
Exact Mass542.10
IUPAC Name2-[[5-(1-aminoethyl)-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
SMILESCC(N)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)nn1-c1ncccc1Cl
InChIInChI=1S/C21H19Cl2F3N8O2/c1-11(27)17-29-16(30-34(17)19-14(23)3-2-8-28-19)10-33-20(36)32(9-15(35)21(24,25)26)18(31-33)12-4-6-13(22)7-5-12/h2-8,11,15,35H,9-10,27H2,1H3
InChIKeyREFZFZDNVBFIMY-UHFFFAOYSA-N
XLogP2.99
TPSA129.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.34
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[5-(1-aminoethyl)-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(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-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[[5-(1-aminoethyl)-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (CID 155071336) is 2-[[5-(1-aminoethyl)-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[[5-(1-aminoethyl)-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[[5-(1-aminoethyl)-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is CC(N)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)nn1-c1ncccc1Cl.
What is the InChIKey of 2-[[5-(1-aminoethyl)-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?
The InChIKey is REFZFZDNVBFIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N8O2/c1-11(27)17-29-16(30-34(17)19-14(23)3-2-8-28-19)10-33-20(36)32(9-15(35)21(24,25)26)18(31-33)12-4-6-13(22)7-5-12/h2-8,11,15,35H,9-10,27H2,1H3.
What are the key properties of 2-[[5-(1-aminoethyl)-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?
2-[[5-(1-aminoethyl)-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one has a molecular weight of 543.34 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-aminoethyl)-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 155071336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).