methyl 1-(3-chloro-4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate

C10H7ClFN3O3 — CID 2738983

IUPACmethyl 1-(3-chloro-4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]n(-c2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C10H7ClFN3O3/c1-18-10(17)8-9(16)15(14-13-8)5-2-3-7(12)6(11)4-5/h2-4,14H,1H3
InChIKeyNYSDFSRKLDDWSR-UHFFFAOYSA-N
MW271.64 g/mol
LogP1.14
Rot. Bonds2

About methyl 1-(3-chloro-4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate

methyl 1-(3-chloro-4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate (PubChem CID 2738983) has the molecular formula C10H7ClFN3O3 and a molecular weight of 271.64 g/mol. Its IUPAC name is methyl 1-(3-chloro-4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloro-4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate
PubChem CID2738983
Molecular FormulaC10H7ClFN3O3
Molecular Weight271.64 g/mol
Exact Mass271.02
IUPAC Namemethyl 1-(3-chloro-4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]n(-c2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C10H7ClFN3O3/c1-18-10(17)8-9(16)15(14-13-8)5-2-3-7(12)6(11)4-5/h2-4,14H,1H3
InChIKeyNYSDFSRKLDDWSR-UHFFFAOYSA-N
XLogP1.14
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.64
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloro-4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate?
The IUPAC name of methyl 1-(3-chloro-4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate (CID 2738983) is methyl 1-(3-chloro-4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-chloro-4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate?
The canonical SMILES for methyl 1-(3-chloro-4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate is COC(=O)c1n[nH]n(-c2ccc(F)c(Cl)c2)c1=O.
What is the InChIKey of methyl 1-(3-chloro-4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate?
The InChIKey is NYSDFSRKLDDWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN3O3/c1-18-10(17)8-9(16)15(14-13-8)5-2-3-7(12)6(11)4-5/h2-4,14H,1H3.
What are the key properties of methyl 1-(3-chloro-4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate?
methyl 1-(3-chloro-4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate has a molecular weight of 271.64 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloro-4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate is sourced from PubChem (CID 2738983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).