5-chloro-6-(5-chloropyrimidin-4-yl)-7-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyrimidine

C12H7Cl2F3N6O — CID 11383385

IUPAC5-chloro-6-(5-chloropyrimidin-4-yl)-7-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC(Oc1c(-c2ncncc2Cl)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C12H7Cl2F3N6O/c1-5(12(15,16)17)24-10-7(8-6(13)2-18-3-19-8)9(14)22-11-20-4-21-23(10)11/h2-5H,1H3
InChIKeyDTGHOFHTCLRDHN-UHFFFAOYSA-N
MW379.13 g/mol
LogP3.22
Rot. Bonds3

About 5-chloro-6-(5-chloropyrimidin-4-yl)-7-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyrimidine

5-chloro-6-(5-chloropyrimidin-4-yl)-7-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 11383385) has the molecular formula C12H7Cl2F3N6O and a molecular weight of 379.13 g/mol. Its IUPAC name is 5-chloro-6-(5-chloropyrimidin-4-yl)-7-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-chloro-6-(5-chloropyrimidin-4-yl)-7-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID11383385
Molecular FormulaC12H7Cl2F3N6O
Molecular Weight379.13 g/mol
Exact Mass378.00
IUPAC Name5-chloro-6-(5-chloropyrimidin-4-yl)-7-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC(Oc1c(-c2ncncc2Cl)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C12H7Cl2F3N6O/c1-5(12(15,16)17)24-10-7(8-6(13)2-18-3-19-8)9(14)22-11-20-4-21-23(10)11/h2-5H,1H3
InChIKeyDTGHOFHTCLRDHN-UHFFFAOYSA-N
XLogP3.22
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.13
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(5-chloropyrimidin-4-yl)-7-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-chloro-6-(5-chloropyrimidin-4-yl)-7-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 11383385) is 5-chloro-6-(5-chloropyrimidin-4-yl)-7-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-chloro-6-(5-chloropyrimidin-4-yl)-7-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-chloro-6-(5-chloropyrimidin-4-yl)-7-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyrimidine is CC(Oc1c(-c2ncncc2Cl)c(Cl)nc2ncnn12)C(F)(F)F.
What is the InChIKey of 5-chloro-6-(5-chloropyrimidin-4-yl)-7-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is DTGHOFHTCLRDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F3N6O/c1-5(12(15,16)17)24-10-7(8-6(13)2-18-3-19-8)9(14)22-11-20-4-21-23(10)11/h2-5H,1H3.
What are the key properties of 5-chloro-6-(5-chloropyrimidin-4-yl)-7-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyrimidine?
5-chloro-6-(5-chloropyrimidin-4-yl)-7-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 379.13 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(5-chloropyrimidin-4-yl)-7-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 11383385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).