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

C19H21ClF3N5 — CID 15483676

IUPAC5-chloro-6-(2,4,6-trifluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCC(C)(C)CC(C)(C)Nc1c(-c2c(F)cc(F)cc2F)c(Cl)nc2ncnn12
InChIInChI=1S/C19H21ClF3N5/c1-18(2,3)8-19(4,5)27-16-14(13-11(22)6-10(21)7-12(13)23)15(20)26-17-24-9-25-28(16)17/h6-7,9,27H,8H2,1-5H3
InChIKeyKNVZVUHTIACIRZ-UHFFFAOYSA-N
MW411.86 g/mol
LogP5.49
Rot. Bonds4

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

5-chloro-6-(2,4,6-trifluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 15483676) has the molecular formula C19H21ClF3N5 and a molecular weight of 411.86 g/mol. Its IUPAC name is 5-chloro-6-(2,4,6-trifluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-6-(2,4,6-trifluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID15483676
Molecular FormulaC19H21ClF3N5
Molecular Weight411.86 g/mol
Exact Mass411.14
IUPAC Name5-chloro-6-(2,4,6-trifluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCC(C)(C)CC(C)(C)Nc1c(-c2c(F)cc(F)cc2F)c(Cl)nc2ncnn12
InChIInChI=1S/C19H21ClF3N5/c1-18(2,3)8-19(4,5)27-16-14(13-11(22)6-10(21)7-12(13)23)15(20)26-17-24-9-25-28(16)17/h6-7,9,27H,8H2,1-5H3
InChIKeyKNVZVUHTIACIRZ-UHFFFAOYSA-N
XLogP5.49
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.86
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(2,4,6-trifluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-chloro-6-(2,4,6-trifluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 15483676) is 5-chloro-6-(2,4,6-trifluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-chloro-6-(2,4,6-trifluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-6-(2,4,6-trifluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CC(C)(C)CC(C)(C)Nc1c(-c2c(F)cc(F)cc2F)c(Cl)nc2ncnn12.
What is the InChIKey of 5-chloro-6-(2,4,6-trifluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is KNVZVUHTIACIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N5/c1-18(2,3)8-19(4,5)27-16-14(13-11(22)6-10(21)7-12(13)23)15(20)26-17-24-9-25-28(16)17/h6-7,9,27H,8H2,1-5H3.
What are the key properties of 5-chloro-6-(2,4,6-trifluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-chloro-6-(2,4,6-trifluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 411.86 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(2,4,6-trifluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 15483676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).