2-methylsulfanyl-7-(4-phenoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C18H14N4OS — CID 1482341

IUPAC2-methylsulfanyl-7-(4-phenoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2nccc(-c3ccc(Oc4ccccc4)cc3)n2n1
InChIInChI=1S/C18H14N4OS/c1-24-18-20-17-19-12-11-16(22(17)21-18)13-7-9-15(10-8-13)23-14-5-3-2-4-6-14/h2-12H,1H3
InChIKeyZRSNXHIQTYMUPX-UHFFFAOYSA-N
MW334.40 g/mol
LogP4.31
Rot. Bonds4

About 2-methylsulfanyl-7-(4-phenoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

2-methylsulfanyl-7-(4-phenoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 1482341) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-methylsulfanyl-7-(4-phenoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-7-(4-phenoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID1482341
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name2-methylsulfanyl-7-(4-phenoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2nccc(-c3ccc(Oc4ccccc4)cc3)n2n1
InChIInChI=1S/C18H14N4OS/c1-24-18-20-17-19-12-11-16(22(17)21-18)13-7-9-15(10-8-13)23-14-5-3-2-4-6-14/h2-12H,1H3
InChIKeyZRSNXHIQTYMUPX-UHFFFAOYSA-N
XLogP4.31
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-methylsulfanyl-7-(4-phenoxyphenyl)-[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-methylsulfanyl-7-(4-phenoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-methylsulfanyl-7-(4-phenoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 1482341) is 2-methylsulfanyl-7-(4-phenoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-7-(4-phenoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-methylsulfanyl-7-(4-phenoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is CSc1nc2nccc(-c3ccc(Oc4ccccc4)cc3)n2n1.
What is the InChIKey of 2-methylsulfanyl-7-(4-phenoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ZRSNXHIQTYMUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4OS/c1-24-18-20-17-19-12-11-16(22(17)21-18)13-7-9-15(10-8-13)23-14-5-3-2-4-6-14/h2-12H,1H3.
What are the key properties of 2-methylsulfanyl-7-(4-phenoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
2-methylsulfanyl-7-(4-phenoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 334.40 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-7-(4-phenoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1482341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).