methyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate

C21H24FN5O2 — CID 118905548

IUPACmethyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate
SMILESCCc1nnc(CNCc2cc(C(=O)OC)cc(C)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H24FN5O2/c1-4-19-25-26-20(27(19)13-15-5-7-17(22)8-6-15)12-23-11-18-10-16(21(28)29-3)9-14(2)24-18/h5-10,23H,4,11-13H2,1-3H3
InChIKeyDQLGAHWXGNIIRO-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.81
Rot. Bonds8

About methyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate

methyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate (PubChem CID 118905548) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is methyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate
PubChem CID118905548
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Namemethyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate
SMILESCCc1nnc(CNCc2cc(C(=O)OC)cc(C)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H24FN5O2/c1-4-19-25-26-20(27(19)13-15-5-7-17(22)8-6-15)12-23-11-18-10-16(21(28)29-3)9-14(2)24-18/h5-10,23H,4,11-13H2,1-3H3
InChIKeyDQLGAHWXGNIIRO-UHFFFAOYSA-N
XLogP2.81
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate?
The IUPAC name of methyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate (CID 118905548) is methyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate is CCc1nnc(CNCc2cc(C(=O)OC)cc(C)n2)n1Cc1ccc(F)cc1.
What is the InChIKey of methyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate?
The InChIKey is DQLGAHWXGNIIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-4-19-25-26-20(27(19)13-15-5-7-17(22)8-6-15)12-23-11-18-10-16(21(28)29-3)9-14(2)24-18/h5-10,23H,4,11-13H2,1-3H3.
What are the key properties of methyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate?
methyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate is sourced from PubChem (CID 118905548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).