methyl 7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C8H5ClF2N4O2 — CID 103200454

IUPACmethyl 7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2nccc(C(F)(F)Cl)n2n1
InChIInChI=1S/C8H5ClF2N4O2/c1-17-6(16)5-13-7-12-3-2-4(8(9,10)11)15(7)14-5/h2-3H,1H3
InChIKeyKXULQWKVIMNPRX-UHFFFAOYSA-N
MW262.60 g/mol
LogP1.20
Rot. Bonds2

About methyl 7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

methyl 7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 103200454) has the molecular formula C8H5ClF2N4O2 and a molecular weight of 262.60 g/mol. Its IUPAC name is methyl 7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID103200454
Molecular FormulaC8H5ClF2N4O2
Molecular Weight262.60 g/mol
Exact Mass262.01
IUPAC Namemethyl 7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2nccc(C(F)(F)Cl)n2n1
InChIInChI=1S/C8H5ClF2N4O2/c1-17-6(16)5-13-7-12-3-2-4(8(9,10)11)15(7)14-5/h2-3H,1H3
InChIKeyKXULQWKVIMNPRX-UHFFFAOYSA-N
XLogP1.20
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.60
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 103200454) is methyl 7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1nc2nccc(C(F)(F)Cl)n2n1.
What is the InChIKey of methyl 7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is KXULQWKVIMNPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2N4O2/c1-17-6(16)5-13-7-12-3-2-4(8(9,10)11)15(7)14-5/h2-3H,1H3.
What are the key properties of methyl 7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
methyl 7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 262.60 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[chloro(difluoro)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 103200454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).