7-[4-(1,3-dithiolan-2-yl)phenoxy]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C16H13F3N4OS2 — CID 55591210

IUPAC7-[4-(1,3-dithiolan-2-yl)phenoxy]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(Oc2ccc(C3SCCS3)cc2)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C16H13F3N4OS2/c1-9-8-12(23-15(20-9)21-14(22-23)16(17,18)19)24-11-4-2-10(3-5-11)13-25-6-7-26-13/h2-5,8,13H,6-7H2,1H3
InChIKeyNCCHHDYYTUHBTL-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.72
Rot. Bonds3

About 7-[4-(1,3-dithiolan-2-yl)phenoxy]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

7-[4-(1,3-dithiolan-2-yl)phenoxy]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 55591210) has the molecular formula C16H13F3N4OS2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 7-[4-(1,3-dithiolan-2-yl)phenoxy]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-(1,3-dithiolan-2-yl)phenoxy]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID55591210
Molecular FormulaC16H13F3N4OS2
Molecular Weight398.44 g/mol
Exact Mass398.05
IUPAC Name7-[4-(1,3-dithiolan-2-yl)phenoxy]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(Oc2ccc(C3SCCS3)cc2)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C16H13F3N4OS2/c1-9-8-12(23-15(20-9)21-14(22-23)16(17,18)19)24-11-4-2-10(3-5-11)13-25-6-7-26-13/h2-5,8,13H,6-7H2,1H3
InChIKeyNCCHHDYYTUHBTL-UHFFFAOYSA-N
XLogP4.72
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(1,3-dithiolan-2-yl)phenoxy]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-(1,3-dithiolan-2-yl)phenoxy]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 55591210) is 7-[4-(1,3-dithiolan-2-yl)phenoxy]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-(1,3-dithiolan-2-yl)phenoxy]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-(1,3-dithiolan-2-yl)phenoxy]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(Oc2ccc(C3SCCS3)cc2)n2nc(C(F)(F)F)nc2n1.
What is the InChIKey of 7-[4-(1,3-dithiolan-2-yl)phenoxy]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is NCCHHDYYTUHBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4OS2/c1-9-8-12(23-15(20-9)21-14(22-23)16(17,18)19)24-11-4-2-10(3-5-11)13-25-6-7-26-13/h2-5,8,13H,6-7H2,1H3.
What are the key properties of 7-[4-(1,3-dithiolan-2-yl)phenoxy]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[4-(1,3-dithiolan-2-yl)phenoxy]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 398.44 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1,3-dithiolan-2-yl)phenoxy]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 55591210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).