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

C17H8ClF5N6 — CID 142427012

IUPAC8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESNc1nc(-c2ccc(F)cc2F)c(-c2cc(Cl)nc(C(F)(F)F)c2)c2nncn12
InChIInChI=1S/C17H8ClF5N6/c18-12-4-7(3-11(26-12)17(21,22)23)13-14(9-2-1-8(19)5-10(9)20)27-16(24)29-6-25-28-15(13)29/h1-6H,(H2,24,27)
InChIKeyNVMVMAYZLFVCPW-UHFFFAOYSA-N
MW426.74 g/mol
LogP4.39
Rot. Bonds2

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

8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 142427012) has the molecular formula C17H8ClF5N6 and a molecular weight of 426.74 g/mol. Its IUPAC name is 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound Name8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID142427012
Molecular FormulaC17H8ClF5N6
Molecular Weight426.74 g/mol
Exact Mass426.04
IUPAC Name8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESNc1nc(-c2ccc(F)cc2F)c(-c2cc(Cl)nc(C(F)(F)F)c2)c2nncn12
InChIInChI=1S/C17H8ClF5N6/c18-12-4-7(3-11(26-12)17(21,22)23)13-14(9-2-1-8(19)5-10(9)20)27-16(24)29-6-25-28-15(13)29/h1-6H,(H2,24,27)
InChIKeyNVMVMAYZLFVCPW-UHFFFAOYSA-N
XLogP4.39
TPSA81.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.74
LogP ≤ 54.39
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-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 142427012) is 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Nc1nc(-c2ccc(F)cc2F)c(-c2cc(Cl)nc(C(F)(F)F)c2)c2nncn12.
What is the InChIKey of 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is NVMVMAYZLFVCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF5N6/c18-12-4-7(3-11(26-12)17(21,22)23)13-14(9-2-1-8(19)5-10(9)20)27-16(24)29-6-25-28-15(13)29/h1-6H,(H2,24,27).
What are the key properties of 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 426.74 g/mol, XLogP of 4.39, 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-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 142427012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).