8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C17H10ClF3N6 — CID 142426982

IUPAC8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)nc(C(F)(F)F)c2)c2nncn12
InChIInChI=1S/C17H10ClF3N6/c18-12-7-10(6-11(24-12)17(19,20)21)13-14(9-4-2-1-3-5-9)25-16(22)27-8-23-26-15(13)27/h1-8H,(H2,22,25)
InChIKeyWKLXOWXTEYEASY-UHFFFAOYSA-N
MW390.76 g/mol
LogP4.11
Rot. Bonds2

About 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 142426982) has the molecular formula C17H10ClF3N6 and a molecular weight of 390.76 g/mol. Its IUPAC name is 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound Name8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID142426982
Molecular FormulaC17H10ClF3N6
Molecular Weight390.76 g/mol
Exact Mass390.06
IUPAC Name8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)nc(C(F)(F)F)c2)c2nncn12
InChIInChI=1S/C17H10ClF3N6/c18-12-7-10(6-11(24-12)17(19,20)21)13-14(9-4-2-1-3-5-9)25-16(22)27-8-23-26-15(13)27/h1-8H,(H2,22,25)
InChIKeyWKLXOWXTEYEASY-UHFFFAOYSA-N
XLogP4.11
TPSA81.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.76
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 142426982) is 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Nc1nc(-c2ccccc2)c(-c2cc(Cl)nc(C(F)(F)F)c2)c2nncn12.
What is the InChIKey of 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is WKLXOWXTEYEASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N6/c18-12-7-10(6-11(24-12)17(19,20)21)13-14(9-4-2-1-3-5-9)25-16(22)27-8-23-26-15(13)27/h1-8H,(H2,22,25).
What are the key properties of 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 390.76 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 142426982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).