methyl 6-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C7H5ClN4O2 — CID 139222216

IUPACmethyl 6-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2ncc(Cl)cn2n1
InChIInChI=1S/C7H5ClN4O2/c1-14-6(13)5-10-7-9-2-4(8)3-12(7)11-5/h2-3H,1H3
InChIKeyHZZIYTVDODLUIR-UHFFFAOYSA-N
MW212.60 g/mol
LogP0.56
Rot. Bonds1

About methyl 6-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

methyl 6-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 139222216) has the molecular formula C7H5ClN4O2 and a molecular weight of 212.60 g/mol. Its IUPAC name is methyl 6-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID139222216
Molecular FormulaC7H5ClN4O2
Molecular Weight212.60 g/mol
Exact Mass212.01
IUPAC Namemethyl 6-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2ncc(Cl)cn2n1
InChIInChI=1S/C7H5ClN4O2/c1-14-6(13)5-10-7-9-2-4(8)3-12(7)11-5/h2-3H,1H3
InChIKeyHZZIYTVDODLUIR-UHFFFAOYSA-N
XLogP0.56
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.60
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 6-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 139222216) is methyl 6-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 6-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1nc2ncc(Cl)cn2n1.
What is the InChIKey of methyl 6-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is HZZIYTVDODLUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN4O2/c1-14-6(13)5-10-7-9-2-4(8)3-12(7)11-5/h2-3H,1H3.
What are the key properties of methyl 6-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
methyl 6-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 212.60 g/mol, XLogP of 0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 139222216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).