methyl 2-(2-chloro-4-methyl-3-pyridinyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazole-3-carboxylate

C22H18Cl2F3N7O4 — CID 138558998

IUPACmethyl 2-(2-chloro-4-methyl-3-pyridinyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)nn1-c1c(C)ccnc1Cl
InChIInChI=1S/C22H18Cl2F3N7O4/c1-11-7-8-28-17(24)16(11)34-19(20(36)38-2)29-15(30-34)10-33-21(37)32(9-14(35)22(25,26)27)18(31-33)12-3-5-13(23)6-4-12/h3-8,14,35H,9-10H2,1-2H3
InChIKeyVQBDBRSFJMALGX-UHFFFAOYSA-N
MW572.33 g/mol
LogP3.06
Rot. Bonds7

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

methyl 2-(2-chloro-4-methyl-3-pyridinyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazole-3-carboxylate (PubChem CID 138558998) has the molecular formula C22H18Cl2F3N7O4 and a molecular weight of 572.33 g/mol. Its IUPAC name is methyl 2-(2-chloro-4-methyl-3-pyridinyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-4-methyl-3-pyridinyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazole-3-carboxylate
PubChem CID138558998
Molecular FormulaC22H18Cl2F3N7O4
Molecular Weight572.33 g/mol
Exact Mass571.07
IUPAC Namemethyl 2-(2-chloro-4-methyl-3-pyridinyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)nn1-c1c(C)ccnc1Cl
InChIInChI=1S/C22H18Cl2F3N7O4/c1-11-7-8-28-17(24)16(11)34-19(20(36)38-2)29-15(30-34)10-33-21(37)32(9-14(35)22(25,26)27)18(31-33)12-3-5-13(23)6-4-12/h3-8,14,35H,9-10H2,1-2H3
InChIKeyVQBDBRSFJMALGX-UHFFFAOYSA-N
XLogP3.06
TPSA129.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 2-(2-chloro-4-methyl-3-pyridinyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-4-methyl-3-pyridinyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 2-(2-chloro-4-methyl-3-pyridinyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazole-3-carboxylate (CID 138558998) is methyl 2-(2-chloro-4-methyl-3-pyridinyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 2-(2-chloro-4-methyl-3-pyridinyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 2-(2-chloro-4-methyl-3-pyridinyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)nn1-c1c(C)ccnc1Cl.
What is the InChIKey of methyl 2-(2-chloro-4-methyl-3-pyridinyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is VQBDBRSFJMALGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N7O4/c1-11-7-8-28-17(24)16(11)34-19(20(36)38-2)29-15(30-34)10-33-21(37)32(9-14(35)22(25,26)27)18(31-33)12-3-5-13(23)6-4-12/h3-8,14,35H,9-10H2,1-2H3.
What are the key properties of methyl 2-(2-chloro-4-methyl-3-pyridinyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazole-3-carboxylate?
methyl 2-(2-chloro-4-methyl-3-pyridinyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 572.33 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-4-methyl-3-pyridinyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 138558998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).