7-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C17H8Cl2F3N5S — CID 1480206

IUPAC7-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)(F)c1cnc(Sc2nc3nccc(-c4ccc(Cl)cc4)n3n2)c(Cl)c1
InChIInChI=1S/C17H8Cl2F3N5S/c18-11-3-1-9(2-4-11)13-5-6-23-15-25-16(26-27(13)15)28-14-12(19)7-10(8-24-14)17(20,21)22/h1-8H
InChIKeyJLLFVMCZYYQSHT-UHFFFAOYSA-N
MW442.25 g/mol
LogP5.66
Rot. Bonds3

About 7-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine

7-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 1480206) has the molecular formula C17H8Cl2F3N5S and a molecular weight of 442.25 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID1480206
Molecular FormulaC17H8Cl2F3N5S
Molecular Weight442.25 g/mol
Exact Mass440.98
IUPAC Name7-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)(F)c1cnc(Sc2nc3nccc(-c4ccc(Cl)cc4)n3n2)c(Cl)c1
InChIInChI=1S/C17H8Cl2F3N5S/c18-11-3-1-9(2-4-11)13-5-6-23-15-25-16(26-27(13)15)28-14-12(19)7-10(8-24-14)17(20,21)22/h1-8H
InChIKeyJLLFVMCZYYQSHT-UHFFFAOYSA-N
XLogP5.66
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.25
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 1480206) is 7-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine is FC(F)(F)c1cnc(Sc2nc3nccc(-c4ccc(Cl)cc4)n3n2)c(Cl)c1.
What is the InChIKey of 7-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JLLFVMCZYYQSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl2F3N5S/c18-11-3-1-9(2-4-11)13-5-6-23-15-25-16(26-27(13)15)28-14-12(19)7-10(8-24-14)17(20,21)22/h1-8H.
What are the key properties of 7-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 442.25 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1480206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).