methyl 2-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]acetate

C22H18Cl2F3N7O3 — CID 134460126

IUPACmethyl 2-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]acetate
SMILESCOC(=O)Cc1nc(Cn2nc(-c3ccc(Cl)cc3)n(CCC(F)(F)F)c2=O)nn1-c1ncccc1Cl
InChIInChI=1S/C22H18Cl2F3N7O3/c1-37-18(35)11-17-29-16(30-34(17)20-15(24)3-2-9-28-20)12-33-21(36)32(10-8-22(25,26)27)19(31-33)13-4-6-14(23)7-5-13/h2-7,9H,8,10-12H2,1H3
InChIKeyASNQACJHBMPIJN-UHFFFAOYSA-N
MW556.33 g/mol
LogP3.71
Rot. Bonds8

About methyl 2-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]acetate

methyl 2-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]acetate (PubChem CID 134460126) has the molecular formula C22H18Cl2F3N7O3 and a molecular weight of 556.33 g/mol. Its IUPAC name is methyl 2-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]acetate
PubChem CID134460126
Molecular FormulaC22H18Cl2F3N7O3
Molecular Weight556.33 g/mol
Exact Mass555.08
IUPAC Namemethyl 2-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]acetate
SMILESCOC(=O)Cc1nc(Cn2nc(-c3ccc(Cl)cc3)n(CCC(F)(F)F)c2=O)nn1-c1ncccc1Cl
InChIInChI=1S/C22H18Cl2F3N7O3/c1-37-18(35)11-17-29-16(30-34(17)20-15(24)3-2-9-28-20)12-33-21(36)32(10-8-22(25,26)27)19(31-33)13-4-6-14(23)7-5-13/h2-7,9H,8,10-12H2,1H3
InChIKeyASNQACJHBMPIJN-UHFFFAOYSA-N
XLogP3.71
TPSA109.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]acetate?
The IUPAC name of methyl 2-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]acetate (CID 134460126) is methyl 2-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]acetate is COC(=O)Cc1nc(Cn2nc(-c3ccc(Cl)cc3)n(CCC(F)(F)F)c2=O)nn1-c1ncccc1Cl.
What is the InChIKey of methyl 2-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]acetate?
The InChIKey is ASNQACJHBMPIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N7O3/c1-37-18(35)11-17-29-16(30-34(17)20-15(24)3-2-9-28-20)12-33-21(36)32(10-8-22(25,26)27)19(31-33)13-4-6-14(23)7-5-13/h2-7,9H,8,10-12H2,1H3.
What are the key properties of methyl 2-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]acetate?
methyl 2-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]acetate has a molecular weight of 556.33 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 134460126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).