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

C19H19FN4O2 — CID 58120174

IUPACmethyl 3-[(3-fluoro-4-methylphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESCOC(=O)c1cc(Cn2cncn2)cc(NCc2ccc(C)c(F)c2)c1
InChIInChI=1S/C19H19FN4O2/c1-13-3-4-14(7-18(13)20)9-22-17-6-15(10-24-12-21-11-23-24)5-16(8-17)19(25)26-2/h3-8,11-12,22H,9-10H2,1-2H3
InChIKeyVMCINTVIJXBULO-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.17
Rot. Bonds6

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

methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate (PubChem CID 58120174) has the molecular formula C19H19FN4O2 and a molecular weight of 354.39 g/mol. Its IUPAC name is methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-fluoro-4-methylphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate
PubChem CID58120174
Molecular FormulaC19H19FN4O2
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC Namemethyl 3-[(3-fluoro-4-methylphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESCOC(=O)c1cc(Cn2cncn2)cc(NCc2ccc(C)c(F)c2)c1
InChIInChI=1S/C19H19FN4O2/c1-13-3-4-14(7-18(13)20)9-22-17-6-15(10-24-12-21-11-23-24)5-16(8-17)19(25)26-2/h3-8,11-12,22H,9-10H2,1-2H3
InChIKeyVMCINTVIJXBULO-UHFFFAOYSA-N
XLogP3.17
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate?
The IUPAC name of methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate (CID 58120174) is methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate.
What is the SMILES notation for methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate?
The canonical SMILES for methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate is COC(=O)c1cc(Cn2cncn2)cc(NCc2ccc(C)c(F)c2)c1.
What is the InChIKey of methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate?
The InChIKey is VMCINTVIJXBULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-13-3-4-14(7-18(13)20)9-22-17-6-15(10-24-12-21-11-23-24)5-16(8-17)19(25)26-2/h3-8,11-12,22H,9-10H2,1-2H3.
What are the key properties of methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate?
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate has a molecular weight of 354.39 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate is sourced from PubChem (CID 58120174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).