5-chloro-6-(2-chloro-6-fluorophenyl)-N-heptan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C18H20Cl2FN5 — CID 87732562

IUPAC5-chloro-6-(2-chloro-6-fluorophenyl)-N-heptan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCCCC(CC)Nc1c(-c2c(F)cccc2Cl)c(Cl)nc2ncnn12
InChIInChI=1S/C18H20Cl2FN5/c1-3-5-7-11(4-2)24-17-15(14-12(19)8-6-9-13(14)21)16(20)25-18-22-10-23-26(17)18/h6,8-11,24H,3-5,7H2,1-2H3
InChIKeyCBMNAEPOPODSJX-UHFFFAOYSA-N
MW396.30 g/mol
LogP5.62
Rot. Bonds7

About 5-chloro-6-(2-chloro-6-fluorophenyl)-N-heptan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-chloro-6-(2-chloro-6-fluorophenyl)-N-heptan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 87732562) has the molecular formula C18H20Cl2FN5 and a molecular weight of 396.30 g/mol. Its IUPAC name is 5-chloro-6-(2-chloro-6-fluorophenyl)-N-heptan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-6-(2-chloro-6-fluorophenyl)-N-heptan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID87732562
Molecular FormulaC18H20Cl2FN5
Molecular Weight396.30 g/mol
Exact Mass395.11
IUPAC Name5-chloro-6-(2-chloro-6-fluorophenyl)-N-heptan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCCCC(CC)Nc1c(-c2c(F)cccc2Cl)c(Cl)nc2ncnn12
InChIInChI=1S/C18H20Cl2FN5/c1-3-5-7-11(4-2)24-17-15(14-12(19)8-6-9-13(14)21)16(20)25-18-22-10-23-26(17)18/h6,8-11,24H,3-5,7H2,1-2H3
InChIKeyCBMNAEPOPODSJX-UHFFFAOYSA-N
XLogP5.62
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.30
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(2-chloro-6-fluorophenyl)-N-heptan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-chloro-6-(2-chloro-6-fluorophenyl)-N-heptan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 87732562) is 5-chloro-6-(2-chloro-6-fluorophenyl)-N-heptan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-chloro-6-(2-chloro-6-fluorophenyl)-N-heptan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-6-(2-chloro-6-fluorophenyl)-N-heptan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CCCCC(CC)Nc1c(-c2c(F)cccc2Cl)c(Cl)nc2ncnn12.
What is the InChIKey of 5-chloro-6-(2-chloro-6-fluorophenyl)-N-heptan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is CBMNAEPOPODSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2FN5/c1-3-5-7-11(4-2)24-17-15(14-12(19)8-6-9-13(14)21)16(20)25-18-22-10-23-26(17)18/h6,8-11,24H,3-5,7H2,1-2H3.
What are the key properties of 5-chloro-6-(2-chloro-6-fluorophenyl)-N-heptan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-chloro-6-(2-chloro-6-fluorophenyl)-N-heptan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 396.30 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(2-chloro-6-fluorophenyl)-N-heptan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 87732562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).