methyl 2,3-difluoro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate

C13H14F2N4O2 — CID 80683986

IUPACmethyl 2,3-difluoro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(NCCc2ncn(C)n2)c(F)c1F
InChIInChI=1S/C13H14F2N4O2/c1-19-7-17-10(18-19)5-6-16-9-4-3-8(13(20)21-2)11(14)12(9)15/h3-4,7,16H,5-6H2,1-2H3
InChIKeyKCSDJTVDZKFXLM-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.53
Rot. Bonds5

About methyl 2,3-difluoro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate

methyl 2,3-difluoro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate (PubChem CID 80683986) has the molecular formula C13H14F2N4O2 and a molecular weight of 296.28 g/mol. Its IUPAC name is methyl 2,3-difluoro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2,3-difluoro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
PubChem CID80683986
Molecular FormulaC13H14F2N4O2
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Namemethyl 2,3-difluoro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(NCCc2ncn(C)n2)c(F)c1F
InChIInChI=1S/C13H14F2N4O2/c1-19-7-17-10(18-19)5-6-16-9-4-3-8(13(20)21-2)11(14)12(9)15/h3-4,7,16H,5-6H2,1-2H3
InChIKeyKCSDJTVDZKFXLM-UHFFFAOYSA-N
XLogP1.53
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2,3-difluoro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate with MolForge

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Related Compounds

methyl 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80686280
methyl 2,3-difluoro-4-(2-pyridin-2-ylethylamino)benzoate
CID 79834307
methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate
CID 104762460
ethyl 5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80684480
methyl 2,3-difluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoate
CID 79834902
methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate
CID 83205058
4-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 80680908
methyl 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyrimidine-2-carboxylate
CID 80688690
5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 114895918
methyl 2,3-difluoro-4-[2-(methylsulfamoyl)ethylamino]benzoate
CID 106337575
methyl 5-amino-3-chloro-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 107196358
methyl 2,3-difluoro-4-(5-methylhexylamino)benzoate
CID 115326260

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-difluoro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate?
The IUPAC name of methyl 2,3-difluoro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate (CID 80683986) is methyl 2,3-difluoro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 2,3-difluoro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate?
The canonical SMILES for methyl 2,3-difluoro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate is COC(=O)c1ccc(NCCc2ncn(C)n2)c(F)c1F.
What is the InChIKey of methyl 2,3-difluoro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate?
The InChIKey is KCSDJTVDZKFXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O2/c1-19-7-17-10(18-19)5-6-16-9-4-3-8(13(20)21-2)11(14)12(9)15/h3-4,7,16H,5-6H2,1-2H3.
What are the key properties of methyl 2,3-difluoro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate?
methyl 2,3-difluoro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate has a molecular weight of 296.28 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-difluoro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate is sourced from PubChem (CID 80683986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).