2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole

C16H13FN6OS — CID 2566620

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESCc1cc(C)n2nc(SCc3nnc(-c4ccc(F)cc4)o3)nc2n1
InChIInChI=1S/C16H13FN6OS/c1-9-7-10(2)23-15(18-9)19-16(22-23)25-8-13-20-21-14(24-13)11-3-5-12(17)6-4-11/h3-7H,8H2,1-2H3
InChIKeyYLXCRFIIMLICTE-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.22
Rot. Bonds4

About 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole (PubChem CID 2566620) has the molecular formula C16H13FN6OS and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
PubChem CID2566620
Molecular FormulaC16H13FN6OS
Molecular Weight356.39 g/mol
Exact Mass356.09
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESCc1cc(C)n2nc(SCc3nnc(-c4ccc(F)cc4)o3)nc2n1
InChIInChI=1S/C16H13FN6OS/c1-9-7-10(2)23-15(18-9)19-16(22-23)25-8-13-20-21-14(24-13)11-3-5-12(17)6-4-11/h3-7H,8H2,1-2H3
InChIKeyYLXCRFIIMLICTE-UHFFFAOYSA-N
XLogP3.22
TPSA82.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole (CID 2566620) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole is Cc1cc(C)n2nc(SCc3nnc(-c4ccc(F)cc4)o3)nc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The InChIKey is YLXCRFIIMLICTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN6OS/c1-9-7-10(2)23-15(18-9)19-16(22-23)25-8-13-20-21-14(24-13)11-3-5-12(17)6-4-11/h3-7H,8H2,1-2H3.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole has a molecular weight of 356.39 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 2566620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).