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

C9H5ClF6N4O — CID 103076044

IUPAC5-chloro-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1c(Cl)nc2ncnn2c1OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5ClF6N4O/c1-3-4(10)19-7-17-2-18-20(7)5(3)21-6(8(11,12)13)9(14,15)16/h2,6H,1H3
InChIKeyCEMGBAWEUPUYPG-UHFFFAOYSA-N
MW334.61 g/mol
LogP2.96
Rot. Bonds2

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

5-chloro-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 103076044) has the molecular formula C9H5ClF6N4O and a molecular weight of 334.61 g/mol. Its IUPAC name is 5-chloro-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-chloro-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID103076044
Molecular FormulaC9H5ClF6N4O
Molecular Weight334.61 g/mol
Exact Mass334.01
IUPAC Name5-chloro-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1c(Cl)nc2ncnn2c1OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5ClF6N4O/c1-3-4(10)19-7-17-2-18-20(7)5(3)21-6(8(11,12)13)9(14,15)16/h2,6H,1H3
InChIKeyCEMGBAWEUPUYPG-UHFFFAOYSA-N
XLogP2.96
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.61
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-chloro-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 103076044) is 5-chloro-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-chloro-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-chloro-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1c(Cl)nc2ncnn2c1OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-chloro-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is CEMGBAWEUPUYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF6N4O/c1-3-4(10)19-7-17-2-18-20(7)5(3)21-6(8(11,12)13)9(14,15)16/h2,6H,1H3.
What are the key properties of 5-chloro-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
5-chloro-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 334.61 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 103076044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).