methyl 4-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-2-fluorobenzoate

C14H17FN4O2 — CID 106303532

IUPACmethyl 4-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-2-fluorobenzoate
SMILESCCn1cnnc1CNCc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C14H17FN4O2/c1-3-19-9-17-18-13(19)8-16-7-10-4-5-11(12(15)6-10)14(20)21-2/h4-6,9,16H,3,7-8H2,1-2H3
InChIKeyKQRNRUZYIIEAAB-UHFFFAOYSA-N
MW292.31 g/mol
LogP1.51
Rot. Bonds6

About methyl 4-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-2-fluorobenzoate

methyl 4-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-2-fluorobenzoate (PubChem CID 106303532) has the molecular formula C14H17FN4O2 and a molecular weight of 292.31 g/mol. Its IUPAC name is methyl 4-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-2-fluorobenzoate
PubChem CID106303532
Molecular FormulaC14H17FN4O2
Molecular Weight292.31 g/mol
Exact Mass292.13
IUPAC Namemethyl 4-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-2-fluorobenzoate
SMILESCCn1cnnc1CNCc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C14H17FN4O2/c1-3-19-9-17-18-13(19)8-16-7-10-4-5-11(12(15)6-10)14(20)21-2/h4-6,9,16H,3,7-8H2,1-2H3
InChIKeyKQRNRUZYIIEAAB-UHFFFAOYSA-N
XLogP1.51
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-2-fluorobenzoate (CID 106303532) is methyl 4-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-2-fluorobenzoate is CCn1cnnc1CNCc1ccc(C(=O)OC)c(F)c1.
What is the InChIKey of methyl 4-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-2-fluorobenzoate?
The InChIKey is KQRNRUZYIIEAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2/c1-3-19-9-17-18-13(19)8-16-7-10-4-5-11(12(15)6-10)14(20)21-2/h4-6,9,16H,3,7-8H2,1-2H3.
What are the key properties of methyl 4-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-2-fluorobenzoate?
methyl 4-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-2-fluorobenzoate has a molecular weight of 292.31 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-2-fluorobenzoate is sourced from PubChem (CID 106303532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).