3-[2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]triazol-4-yl]ethyl]azetidin-3-ol;2,2,2-trifluoroacetic acid

C19H21ClF3N7O3 — CID 167776557

IUPAC3-[2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]triazol-4-yl]ethyl]azetidin-3-ol;2,2,2-trifluoroacetic acid
SMILESCn1c(Cn2cc(CCC3(O)CNC3)nn2)nnc1-c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20ClN7O.C2HF3O2/c1-24-15(21-22-16(24)12-2-4-13(18)5-3-12)9-25-8-14(20-23-25)6-7-17(26)10-19-11-17;3-2(4,5)1(6)7/h2-5,8,19,26H,6-7,9-11H2,1H3;(H,6,7)
InChIKeyOFMJNSPKMYRWMR-UHFFFAOYSA-N
MW487.87 g/mol
LogP1.68
Rot. Bonds6

About 3-[2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]triazol-4-yl]ethyl]azetidin-3-ol;2,2,2-trifluoroacetic acid

3-[2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]triazol-4-yl]ethyl]azetidin-3-ol;2,2,2-trifluoroacetic acid (PubChem CID 167776557) has the molecular formula C19H21ClF3N7O3 and a molecular weight of 487.87 g/mol. Its IUPAC name is 3-[2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]triazol-4-yl]ethyl]azetidin-3-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]triazol-4-yl]ethyl]azetidin-3-ol;2,2,2-trifluoroacetic acid
PubChem CID167776557
Molecular FormulaC19H21ClF3N7O3
Molecular Weight487.87 g/mol
Exact Mass487.13
IUPAC Name3-[2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]triazol-4-yl]ethyl]azetidin-3-ol;2,2,2-trifluoroacetic acid
SMILESCn1c(Cn2cc(CCC3(O)CNC3)nn2)nnc1-c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20ClN7O.C2HF3O2/c1-24-15(21-22-16(24)12-2-4-13(18)5-3-12)9-25-8-14(20-23-25)6-7-17(26)10-19-11-17;3-2(4,5)1(6)7/h2-5,8,19,26H,6-7,9-11H2,1H3;(H,6,7)
InChIKeyOFMJNSPKMYRWMR-UHFFFAOYSA-N
XLogP1.68
TPSA130.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.87
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]triazol-4-yl]ethyl]azetidin-3-ol;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]triazol-4-yl]ethyl]azetidin-3-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]triazol-4-yl]ethyl]azetidin-3-ol;2,2,2-trifluoroacetic acid (CID 167776557) is 3-[2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]triazol-4-yl]ethyl]azetidin-3-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]triazol-4-yl]ethyl]azetidin-3-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]triazol-4-yl]ethyl]azetidin-3-ol;2,2,2-trifluoroacetic acid is Cn1c(Cn2cc(CCC3(O)CNC3)nn2)nnc1-c1ccc(Cl)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]triazol-4-yl]ethyl]azetidin-3-ol;2,2,2-trifluoroacetic acid?
The InChIKey is OFMJNSPKMYRWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN7O.C2HF3O2/c1-24-15(21-22-16(24)12-2-4-13(18)5-3-12)9-25-8-14(20-23-25)6-7-17(26)10-19-11-17;3-2(4,5)1(6)7/h2-5,8,19,26H,6-7,9-11H2,1H3;(H,6,7).
What are the key properties of 3-[2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]triazol-4-yl]ethyl]azetidin-3-ol;2,2,2-trifluoroacetic acid?
3-[2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]triazol-4-yl]ethyl]azetidin-3-ol;2,2,2-trifluoroacetic acid has a molecular weight of 487.87 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]triazol-4-yl]ethyl]azetidin-3-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167776557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).