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

C14H17FN4O2 — CID 104953073

IUPACmethyl 2-fluoro-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(C)c2nncn2C)cc1F
InChIInChI=1S/C14H17FN4O2/c1-9(13-18-17-8-19(13)2)16-7-10-4-5-11(12(15)6-10)14(20)21-3/h4-6,8-9,16H,7H2,1-3H3
InChIKeyRXJIYBSCOLRIHP-UHFFFAOYSA-N
MW292.31 g/mol
LogP1.59
Rot. Bonds5

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

methyl 2-fluoro-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzoate (PubChem CID 104953073) has the molecular formula C14H17FN4O2 and a molecular weight of 292.31 g/mol. Its IUPAC name is methyl 2-fluoro-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzoate
PubChem CID104953073
Molecular FormulaC14H17FN4O2
Molecular Weight292.31 g/mol
Exact Mass292.13
IUPAC Namemethyl 2-fluoro-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(C)c2nncn2C)cc1F
InChIInChI=1S/C14H17FN4O2/c1-9(13-18-17-8-19(13)2)16-7-10-4-5-11(12(15)6-10)14(20)21-3/h4-6,8-9,16H,7H2,1-3H3
InChIKeyRXJIYBSCOLRIHP-UHFFFAOYSA-N
XLogP1.59
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzoate (CID 104953073) is methyl 2-fluoro-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzoate is COC(=O)c1ccc(CNC(C)c2nncn2C)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzoate?
The InChIKey is RXJIYBSCOLRIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2/c1-9(13-18-17-8-19(13)2)16-7-10-4-5-11(12(15)6-10)14(20)21-3/h4-6,8-9,16H,7H2,1-3H3.
What are the key properties of methyl 2-fluoro-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzoate?
methyl 2-fluoro-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzoate has a molecular weight of 292.31 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzoate is sourced from PubChem (CID 104953073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).