7-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-c]pyrimidine

C7H2ClF5N4 — CID 43248580

IUPAC7-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESFC(F)(F)C(F)(F)c1nnc2cc(Cl)ncn12
InChIInChI=1S/C7H2ClF5N4/c8-3-1-4-15-16-5(17(4)2-14-3)6(9,10)7(11,12)13/h1-2H
InChIKeyDIODLPZZUFXZGS-UHFFFAOYSA-N
MW272.56 g/mol
LogP2.43
Rot. Bonds1

About 7-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-c]pyrimidine

7-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 43248580) has the molecular formula C7H2ClF5N4 and a molecular weight of 272.56 g/mol. Its IUPAC name is 7-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name7-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID43248580
Molecular FormulaC7H2ClF5N4
Molecular Weight272.56 g/mol
Exact Mass271.99
IUPAC Name7-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESFC(F)(F)C(F)(F)c1nnc2cc(Cl)ncn12
InChIInChI=1S/C7H2ClF5N4/c8-3-1-4-15-16-5(17(4)2-14-3)6(9,10)7(11,12)13/h1-2H
InChIKeyDIODLPZZUFXZGS-UHFFFAOYSA-N
XLogP2.43
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.56
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 7-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-c]pyrimidine (CID 43248580) is 7-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 7-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 7-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-c]pyrimidine is FC(F)(F)C(F)(F)c1nnc2cc(Cl)ncn12.
What is the InChIKey of 7-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is DIODLPZZUFXZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClF5N4/c8-3-1-4-15-16-5(17(4)2-14-3)6(9,10)7(11,12)13/h1-2H.
What are the key properties of 7-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
7-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 272.56 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 43248580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).