ethyl 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate

C15H15ClF3N3O3 — CID 15764670

IUPACethyl 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H15ClF3N3O3/c1-3-25-13(23)5-4-9-6-12(11(17)7-10(9)16)22-15(24)21(14(18)19)8(2)20-22/h6-7,14H,3-5H2,1-2H3
InChIKeyFMSBECMBLPOLKJ-UHFFFAOYSA-N
MW377.75 g/mol
LogP3.03
Rot. Bonds6

About ethyl 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate

ethyl 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate (PubChem CID 15764670) has the molecular formula C15H15ClF3N3O3 and a molecular weight of 377.75 g/mol. Its IUPAC name is ethyl 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate
PubChem CID15764670
Molecular FormulaC15H15ClF3N3O3
Molecular Weight377.75 g/mol
Exact Mass377.08
IUPAC Nameethyl 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H15ClF3N3O3/c1-3-25-13(23)5-4-9-6-12(11(17)7-10(9)16)22-15(24)21(14(18)19)8(2)20-22/h6-7,14H,3-5H2,1-2H3
InChIKeyFMSBECMBLPOLKJ-UHFFFAOYSA-N
XLogP3.03
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.75
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate (CID 15764670) is ethyl 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate is CCOC(=O)CCc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl.
What is the InChIKey of ethyl 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate?
The InChIKey is FMSBECMBLPOLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N3O3/c1-3-25-13(23)5-4-9-6-12(11(17)7-10(9)16)22-15(24)21(14(18)19)8(2)20-22/h6-7,14H,3-5H2,1-2H3.
What are the key properties of ethyl 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate?
ethyl 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate has a molecular weight of 377.75 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate is sourced from PubChem (CID 15764670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).