[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl] acetate

C17H14ClFN4O2 — CID 130429241

IUPAC[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)c1
InChIInChI=1S/C17H14ClFN4O2/c1-10(24)25-12-5-2-4-11(8-12)16-21-17(23-22-16)20-9-13-14(18)6-3-7-15(13)19/h2-8H,9H2,1H3,(H2,20,21,22,23)
InChIKeyRSCYDMTVGWZZFC-UHFFFAOYSA-N
MW360.78 g/mol
LogP3.80
Rot. Bonds5

About [3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl] acetate

[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl] acetate (PubChem CID 130429241) has the molecular formula C17H14ClFN4O2 and a molecular weight of 360.78 g/mol. Its IUPAC name is [3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl] acetate
PubChem CID130429241
Molecular FormulaC17H14ClFN4O2
Molecular Weight360.78 g/mol
Exact Mass360.08
IUPAC Name[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)c1
InChIInChI=1S/C17H14ClFN4O2/c1-10(24)25-12-5-2-4-11(8-12)16-21-17(23-22-16)20-9-13-14(18)6-3-7-15(13)19/h2-8H,9H2,1H3,(H2,20,21,22,23)
InChIKeyRSCYDMTVGWZZFC-UHFFFAOYSA-N
XLogP3.80
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.78
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl] acetate?
The IUPAC name of [3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl] acetate (CID 130429241) is [3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl] acetate.
What is the SMILES notation for [3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl] acetate?
The canonical SMILES for [3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl] acetate is CC(=O)Oc1cccc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)c1.
What is the InChIKey of [3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl] acetate?
The InChIKey is RSCYDMTVGWZZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O2/c1-10(24)25-12-5-2-4-11(8-12)16-21-17(23-22-16)20-9-13-14(18)6-3-7-15(13)19/h2-8H,9H2,1H3,(H2,20,21,22,23).
What are the key properties of [3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl] acetate?
[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl] acetate has a molecular weight of 360.78 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl] acetate is sourced from PubChem (CID 130429241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).