5-chloro-6-methyl-7-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine

C9H6ClF5N4O — CID 103076012

IUPAC5-chloro-6-methyl-7-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1c(Cl)nc2ncnn2c1OCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H6ClF5N4O/c1-4-5(10)18-7-16-3-17-19(7)6(4)20-2-8(11,12)9(13,14)15/h3H,2H2,1H3
InChIKeyYXOPSXVLGADZHH-UHFFFAOYSA-N
MW316.62 g/mol
LogP2.66
Rot. Bonds3

About 5-chloro-6-methyl-7-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine

5-chloro-6-methyl-7-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 103076012) has the molecular formula C9H6ClF5N4O and a molecular weight of 316.62 g/mol. Its IUPAC name is 5-chloro-6-methyl-7-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-chloro-6-methyl-7-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID103076012
Molecular FormulaC9H6ClF5N4O
Molecular Weight316.62 g/mol
Exact Mass316.02
IUPAC Name5-chloro-6-methyl-7-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1c(Cl)nc2ncnn2c1OCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H6ClF5N4O/c1-4-5(10)18-7-16-3-17-19(7)6(4)20-2-8(11,12)9(13,14)15/h3H,2H2,1H3
InChIKeyYXOPSXVLGADZHH-UHFFFAOYSA-N
XLogP2.66
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.62
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-chloro-6-methyl-7-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-chloro-6-methyl-7-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 103076012) is 5-chloro-6-methyl-7-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-chloro-6-methyl-7-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-chloro-6-methyl-7-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1c(Cl)nc2ncnn2c1OCC(F)(F)C(F)(F)F.
What is the InChIKey of 5-chloro-6-methyl-7-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is YXOPSXVLGADZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF5N4O/c1-4-5(10)18-7-16-3-17-19(7)6(4)20-2-8(11,12)9(13,14)15/h3H,2H2,1H3.
What are the key properties of 5-chloro-6-methyl-7-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine?
5-chloro-6-methyl-7-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 316.62 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-methyl-7-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 103076012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).