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

C18H11ClF3N5S — CID 1471178

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(-c2ccnc3nc(Sc4ncc(C(F)(F)F)cc4Cl)nn23)cc1
InChIInChI=1S/C18H11ClF3N5S/c1-10-2-4-11(5-3-10)14-6-7-23-16-25-17(26-27(14)16)28-15-13(19)8-12(9-24-15)18(20,21)22/h2-9H,1H3
InChIKeyAYEPUKQPOJNJTO-UHFFFAOYSA-N
MW421.84 g/mol
LogP5.32
Rot. Bonds3

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

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 1471178) has the molecular formula C18H11ClF3N5S and a molecular weight of 421.84 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID1471178
Molecular FormulaC18H11ClF3N5S
Molecular Weight421.84 g/mol
Exact Mass421.04
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(-c2ccnc3nc(Sc4ncc(C(F)(F)F)cc4Cl)nn23)cc1
InChIInChI=1S/C18H11ClF3N5S/c1-10-2-4-11(5-3-10)14-6-7-23-16-25-17(26-27(14)16)28-15-13(19)8-12(9-24-15)18(20,21)22/h2-9H,1H3
InChIKeyAYEPUKQPOJNJTO-UHFFFAOYSA-N
XLogP5.32
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.84
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 1471178) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccc(-c2ccnc3nc(Sc4ncc(C(F)(F)F)cc4Cl)nn23)cc1.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is AYEPUKQPOJNJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N5S/c1-10-2-4-11(5-3-10)14-6-7-23-16-25-17(26-27(14)16)28-15-13(19)8-12(9-24-15)18(20,21)22/h2-9H,1H3.
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 421.84 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1471178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).