[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl] acetate

C17H13ClFN3O3 — CID 174708611

IUPAC[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl] acetate
SMILESCC(=O)On1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O
InChIInChI=1S/C17H13ClFN3O3/c1-11(23)25-22-17(24)21(10-13-4-2-3-5-15(13)19)16(20-22)12-6-8-14(18)9-7-12/h2-9H,10H2,1H3
InChIKeyYMFRIORPCPTQAM-UHFFFAOYSA-N
MW361.76 g/mol
LogP2.53
Rot. Bonds4

About [3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl] acetate

[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl] acetate (PubChem CID 174708611) has the molecular formula C17H13ClFN3O3 and a molecular weight of 361.76 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl] acetate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl] acetate
PubChem CID174708611
Molecular FormulaC17H13ClFN3O3
Molecular Weight361.76 g/mol
Exact Mass361.06
IUPAC Name[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl] acetate
SMILESCC(=O)On1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O
InChIInChI=1S/C17H13ClFN3O3/c1-11(23)25-22-17(24)21(10-13-4-2-3-5-15(13)19)16(20-22)12-6-8-14(18)9-7-12/h2-9H,10H2,1H3
InChIKeyYMFRIORPCPTQAM-UHFFFAOYSA-N
XLogP2.53
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl] acetate?
The IUPAC name of [3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl] acetate (CID 174708611) is [3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl] acetate.
What is the SMILES notation for [3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl] acetate?
The canonical SMILES for [3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl] acetate is CC(=O)On1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O.
What is the InChIKey of [3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl] acetate?
The InChIKey is YMFRIORPCPTQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O3/c1-11(23)25-22-17(24)21(10-13-4-2-3-5-15(13)19)16(20-22)12-6-8-14(18)9-7-12/h2-9H,10H2,1H3.
What are the key properties of [3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl] acetate?
[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl] acetate has a molecular weight of 361.76 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl] acetate is sourced from PubChem (CID 174708611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).