methyl 2-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzoate

C18H17FN4O2 — CID 119043238

IUPACmethyl 2-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2nnc(-c3ccccc3)n2C)cc1F
InChIInChI=1S/C18H17FN4O2/c1-23-16(21-22-17(23)12-6-4-3-5-7-12)11-20-13-8-9-14(15(19)10-13)18(24)25-2/h3-10,20H,11H2,1-2H3
InChIKeyKCCMNTXWNCZNBM-UHFFFAOYSA-N
MW340.36 g/mol
LogP3.02
Rot. Bonds5

About methyl 2-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzoate

methyl 2-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzoate (PubChem CID 119043238) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzoate
PubChem CID119043238
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Namemethyl 2-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2nnc(-c3ccccc3)n2C)cc1F
InChIInChI=1S/C18H17FN4O2/c1-23-16(21-22-17(23)12-6-4-3-5-7-12)11-20-13-8-9-14(15(19)10-13)18(24)25-2/h3-10,20H,11H2,1-2H3
InChIKeyKCCMNTXWNCZNBM-UHFFFAOYSA-N
XLogP3.02
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzoate (CID 119043238) is methyl 2-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzoate is COC(=O)c1ccc(NCc2nnc(-c3ccccc3)n2C)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzoate?
The InChIKey is KCCMNTXWNCZNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2/c1-23-16(21-22-17(23)12-6-4-3-5-7-12)11-20-13-8-9-14(15(19)10-13)18(24)25-2/h3-10,20H,11H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzoate?
methyl 2-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzoate has a molecular weight of 340.36 g/mol, XLogP of 3.02, 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-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzoate is sourced from PubChem (CID 119043238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).