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

C9H8ClF3N4O — CID 103076028

IUPAC5-chloro-6-methyl-7-(3,3,3-trifluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1c(Cl)nc2ncnn2c1OCCC(F)(F)F
InChIInChI=1S/C9H8ClF3N4O/c1-5-6(10)16-8-14-4-15-17(8)7(5)18-3-2-9(11,12)13/h4H,2-3H2,1H3
InChIKeyACLVTVFFEFUVJL-UHFFFAOYSA-N
MW280.64 g/mol
LogP2.42
Rot. Bonds3

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

5-chloro-6-methyl-7-(3,3,3-trifluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 103076028) has the molecular formula C9H8ClF3N4O and a molecular weight of 280.64 g/mol. Its IUPAC name is 5-chloro-6-methyl-7-(3,3,3-trifluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-chloro-6-methyl-7-(3,3,3-trifluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID103076028
Molecular FormulaC9H8ClF3N4O
Molecular Weight280.64 g/mol
Exact Mass280.03
IUPAC Name5-chloro-6-methyl-7-(3,3,3-trifluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1c(Cl)nc2ncnn2c1OCCC(F)(F)F
InChIInChI=1S/C9H8ClF3N4O/c1-5-6(10)16-8-14-4-15-17(8)7(5)18-3-2-9(11,12)13/h4H,2-3H2,1H3
InChIKeyACLVTVFFEFUVJL-UHFFFAOYSA-N
XLogP2.42
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.64
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Methyl-4-(2,2,4,4,4-pentafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 68718697
5-Methyl-4-(1,2,4-triazol-1-yl)-6-(5,5,5-trifluoropentoxy)pyrimidine
CID 68718763
5-Methyl-4-(2,2,4,4,4-pentafluoro-3-methoxybutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 68733783
5-Methyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 70842872
4-(3,4,4,4-Tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine-5-carbonitrile
CID 70842875
5-Chloro-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 87546184
5-Methyl-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 87546444
5-Methyl-4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 87547325
4-(2,2,3,4,4,4-Hexafluorobutoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine
CID 87547640
5-Chloro-4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 87547995
5-Chloro-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 144075488
4-Chloro-6-(2,2-difluoropropoxy)-5-methylpyrimidine
CID 158375600

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-methyl-7-(3,3,3-trifluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-chloro-6-methyl-7-(3,3,3-trifluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 103076028) is 5-chloro-6-methyl-7-(3,3,3-trifluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-chloro-6-methyl-7-(3,3,3-trifluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-chloro-6-methyl-7-(3,3,3-trifluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1c(Cl)nc2ncnn2c1OCCC(F)(F)F.
What is the InChIKey of 5-chloro-6-methyl-7-(3,3,3-trifluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ACLVTVFFEFUVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N4O/c1-5-6(10)16-8-14-4-15-17(8)7(5)18-3-2-9(11,12)13/h4H,2-3H2,1H3.
What are the key properties of 5-chloro-6-methyl-7-(3,3,3-trifluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine?
5-chloro-6-methyl-7-(3,3,3-trifluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 280.64 g/mol, XLogP of 2.42, 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-(3,3,3-trifluoropropoxy)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 103076028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).