N-tert-butyl-5-chloro-N-cyclohexyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C21H23ClF3N5 — CID 57247384

IUPACN-tert-butyl-5-chloro-N-cyclohexyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCC(C)(C)N(c1c(-c2c(F)cc(F)cc2F)c(Cl)nc2ncnn12)C1CCCCC1
InChIInChI=1S/C21H23ClF3N5/c1-21(2,3)29(13-7-5-4-6-8-13)19-17(16-14(24)9-12(23)10-15(16)25)18(22)28-20-26-11-27-30(19)20/h9-11,13H,4-8H2,1-3H3
InChIKeyNTGHAJPYJOWMNQ-UHFFFAOYSA-N
MW437.90 g/mol
LogP5.80
Rot. Bonds3

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

N-tert-butyl-5-chloro-N-cyclohexyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 57247384) has the molecular formula C21H23ClF3N5 and a molecular weight of 437.90 g/mol. Its IUPAC name is N-tert-butyl-5-chloro-N-cyclohexyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-tert-butyl-5-chloro-N-cyclohexyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID57247384
Molecular FormulaC21H23ClF3N5
Molecular Weight437.90 g/mol
Exact Mass437.16
IUPAC NameN-tert-butyl-5-chloro-N-cyclohexyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCC(C)(C)N(c1c(-c2c(F)cc(F)cc2F)c(Cl)nc2ncnn12)C1CCCCC1
InChIInChI=1S/C21H23ClF3N5/c1-21(2,3)29(13-7-5-4-6-8-13)19-17(16-14(24)9-12(23)10-15(16)25)18(22)28-20-26-11-27-30(19)20/h9-11,13H,4-8H2,1-3H3
InChIKeyNTGHAJPYJOWMNQ-UHFFFAOYSA-N
XLogP5.80
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.90
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-chloro-N-cyclohexyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-tert-butyl-5-chloro-N-cyclohexyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 57247384) is N-tert-butyl-5-chloro-N-cyclohexyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-tert-butyl-5-chloro-N-cyclohexyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-tert-butyl-5-chloro-N-cyclohexyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CC(C)(C)N(c1c(-c2c(F)cc(F)cc2F)c(Cl)nc2ncnn12)C1CCCCC1.
What is the InChIKey of N-tert-butyl-5-chloro-N-cyclohexyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is NTGHAJPYJOWMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5/c1-21(2,3)29(13-7-5-4-6-8-13)19-17(16-14(24)9-12(23)10-15(16)25)18(22)28-20-26-11-27-30(19)20/h9-11,13H,4-8H2,1-3H3.
What are the key properties of N-tert-butyl-5-chloro-N-cyclohexyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-tert-butyl-5-chloro-N-cyclohexyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 437.90 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-chloro-N-cyclohexyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 57247384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).