5-chloro-6-(5-chloropyrimidin-4-yl)-N-(1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C12H8Cl2F3N7 — CID 59014454

IUPAC5-chloro-6-(5-chloropyrimidin-4-yl)-N-(1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCC(Nc1c(-c2ncncc2Cl)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C12H8Cl2F3N7/c1-5(12(15,16)17)22-10-7(8-6(13)2-18-3-19-8)9(14)23-11-20-4-21-24(10)11/h2-5,22H,1H3
InChIKeyATUIUNPTABCNCV-UHFFFAOYSA-N
MW378.15 g/mol
LogP3.25
Rot. Bonds3

About 5-chloro-6-(5-chloropyrimidin-4-yl)-N-(1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-chloro-6-(5-chloropyrimidin-4-yl)-N-(1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 59014454) has the molecular formula C12H8Cl2F3N7 and a molecular weight of 378.15 g/mol. Its IUPAC name is 5-chloro-6-(5-chloropyrimidin-4-yl)-N-(1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-6-(5-chloropyrimidin-4-yl)-N-(1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID59014454
Molecular FormulaC12H8Cl2F3N7
Molecular Weight378.15 g/mol
Exact Mass377.02
IUPAC Name5-chloro-6-(5-chloropyrimidin-4-yl)-N-(1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCC(Nc1c(-c2ncncc2Cl)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C12H8Cl2F3N7/c1-5(12(15,16)17)22-10-7(8-6(13)2-18-3-19-8)9(14)23-11-20-4-21-24(10)11/h2-5,22H,1H3
InChIKeyATUIUNPTABCNCV-UHFFFAOYSA-N
XLogP3.25
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.15
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(5-chloropyrimidin-4-yl)-N-(1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-chloro-6-(5-chloropyrimidin-4-yl)-N-(1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 59014454) is 5-chloro-6-(5-chloropyrimidin-4-yl)-N-(1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-chloro-6-(5-chloropyrimidin-4-yl)-N-(1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-6-(5-chloropyrimidin-4-yl)-N-(1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CC(Nc1c(-c2ncncc2Cl)c(Cl)nc2ncnn12)C(F)(F)F.
What is the InChIKey of 5-chloro-6-(5-chloropyrimidin-4-yl)-N-(1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ATUIUNPTABCNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F3N7/c1-5(12(15,16)17)22-10-7(8-6(13)2-18-3-19-8)9(14)23-11-20-4-21-24(10)11/h2-5,22H,1H3.
What are the key properties of 5-chloro-6-(5-chloropyrimidin-4-yl)-N-(1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-chloro-6-(5-chloropyrimidin-4-yl)-N-(1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 378.15 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(5-chloropyrimidin-4-yl)-N-(1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 59014454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).