ethyl 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1,2,4-triazole-3-carboxylate

C10H9ClFN5O2 — CID 166859855

IUPACethyl 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C)n(-c2nc(Cl)ncc2F)n1
InChIInChI=1S/C10H9ClFN5O2/c1-3-19-9(18)7-14-5(2)17(16-7)8-6(12)4-13-10(11)15-8/h4H,3H2,1-2H3
InChIKeyHAWSGHCOYAFGRQ-UHFFFAOYSA-N
MW285.67 g/mol
LogP1.33
Rot. Bonds3

About ethyl 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1,2,4-triazole-3-carboxylate

ethyl 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 166859855) has the molecular formula C10H9ClFN5O2 and a molecular weight of 285.67 g/mol. Its IUPAC name is ethyl 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID166859855
Molecular FormulaC10H9ClFN5O2
Molecular Weight285.67 g/mol
Exact Mass285.04
IUPAC Nameethyl 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C)n(-c2nc(Cl)ncc2F)n1
InChIInChI=1S/C10H9ClFN5O2/c1-3-19-9(18)7-14-5(2)17(16-7)8-6(12)4-13-10(11)15-8/h4H,3H2,1-2H3
InChIKeyHAWSGHCOYAFGRQ-UHFFFAOYSA-N
XLogP1.33
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.67
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1,2,4-triazole-3-carboxylate (CID 166859855) is ethyl 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(C)n(-c2nc(Cl)ncc2F)n1.
What is the InChIKey of ethyl 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is HAWSGHCOYAFGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN5O2/c1-3-19-9(18)7-14-5(2)17(16-7)8-6(12)4-13-10(11)15-8/h4H,3H2,1-2H3.
What are the key properties of ethyl 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1,2,4-triazole-3-carboxylate?
ethyl 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 285.67 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 166859855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).