2,5-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C13H12F5N5S — CID 51348000

IUPAC2,5-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C)nc2n1
InChIInChI=1S/C13H12F5N5S/c1-8-7-12(23-13(19-8)20-9(2)22-23)21-10-3-5-11(6-4-10)24(14,15,16,17)18/h3-7,21H,1-2H3
InChIKeyZWPHIRBXHOJSHS-UHFFFAOYSA-N
MW365.33 g/mol
LogP5.14
Rot. Bonds3

About 2,5-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

2,5-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 51348000) has the molecular formula C13H12F5N5S and a molecular weight of 365.33 g/mol. Its IUPAC name is 2,5-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2,5-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID51348000
Molecular FormulaC13H12F5N5S
Molecular Weight365.33 g/mol
Exact Mass365.07
IUPAC Name2,5-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C)nc2n1
InChIInChI=1S/C13H12F5N5S/c1-8-7-12(23-13(19-8)20-9(2)22-23)21-10-3-5-11(6-4-10)24(14,15,16,17)18/h3-7,21H,1-2H3
InChIKeyZWPHIRBXHOJSHS-UHFFFAOYSA-N
XLogP5.14
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.33
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2,5-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 51348000) is 2,5-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2,5-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2,5-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C)nc2n1.
What is the InChIKey of 2,5-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ZWPHIRBXHOJSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5N5S/c1-8-7-12(23-13(19-8)20-9(2)22-23)21-10-3-5-11(6-4-10)24(14,15,16,17)18/h3-7,21H,1-2H3.
What are the key properties of 2,5-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2,5-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 365.33 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 51348000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).