methyl 3-chloro-4-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate

C19H16ClF3N4O3 — CID 126645806

IUPACmethyl 3-chloro-4-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c(Cl)c1
InChIInChI=1S/C19H16ClF3N4O3/c1-26(10-13-4-3-12(9-16(13)20)17(28)29-2)18-24-11-27(25-18)14-5-7-15(8-6-14)30-19(21,22)23/h3-9,11H,10H2,1-2H3
InChIKeyXWALQJPKRNWHOH-UHFFFAOYSA-N
MW440.81 g/mol
LogP4.24
Rot. Bonds6

About methyl 3-chloro-4-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate

methyl 3-chloro-4-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate (PubChem CID 126645806) has the molecular formula C19H16ClF3N4O3 and a molecular weight of 440.81 g/mol. Its IUPAC name is methyl 3-chloro-4-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate
PubChem CID126645806
Molecular FormulaC19H16ClF3N4O3
Molecular Weight440.81 g/mol
Exact Mass440.09
IUPAC Namemethyl 3-chloro-4-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c(Cl)c1
InChIInChI=1S/C19H16ClF3N4O3/c1-26(10-13-4-3-12(9-16(13)20)17(28)29-2)18-24-11-27(25-18)14-5-7-15(8-6-14)30-19(21,22)23/h3-9,11H,10H2,1-2H3
InChIKeyXWALQJPKRNWHOH-UHFFFAOYSA-N
XLogP4.24
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.81
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate?
The IUPAC name of methyl 3-chloro-4-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate (CID 126645806) is methyl 3-chloro-4-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate is COC(=O)c1ccc(CN(C)c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate?
The InChIKey is XWALQJPKRNWHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O3/c1-26(10-13-4-3-12(9-16(13)20)17(28)29-2)18-24-11-27(25-18)14-5-7-15(8-6-14)30-19(21,22)23/h3-9,11H,10H2,1-2H3.
What are the key properties of methyl 3-chloro-4-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate?
methyl 3-chloro-4-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate has a molecular weight of 440.81 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoate is sourced from PubChem (CID 126645806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).