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

C15H14F5N5S — CID 51347546

IUPAC2-cyclopropyl-5-methyl-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(C3CC3)nc2n1
InChIInChI=1S/C15H14F5N5S/c1-9-8-13(25-15(21-9)23-14(24-25)10-2-3-10)22-11-4-6-12(7-5-11)26(16,17,18,19)20/h4-8,10,22H,2-3H2,1H3
InChIKeyJFTBSVDVJGSVIE-UHFFFAOYSA-N
MW391.37 g/mol
LogP5.71
Rot. Bonds4

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

2-cyclopropyl-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 51347546) has the molecular formula C15H14F5N5S and a molecular weight of 391.37 g/mol. Its IUPAC name is 2-cyclopropyl-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-cyclopropyl-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID51347546
Molecular FormulaC15H14F5N5S
Molecular Weight391.37 g/mol
Exact Mass391.09
IUPAC Name2-cyclopropyl-5-methyl-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(C3CC3)nc2n1
InChIInChI=1S/C15H14F5N5S/c1-9-8-13(25-15(21-9)23-14(24-25)10-2-3-10)22-11-4-6-12(7-5-11)26(16,17,18,19)20/h4-8,10,22H,2-3H2,1H3
InChIKeyJFTBSVDVJGSVIE-UHFFFAOYSA-N
XLogP5.71
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.37
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-cyclopropyl-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 51347546) is 2-cyclopropyl-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2-cyclopropyl-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-cyclopropyl-5-methyl-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(C3CC3)nc2n1.
What is the InChIKey of 2-cyclopropyl-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is JFTBSVDVJGSVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F5N5S/c1-9-8-13(25-15(21-9)23-14(24-25)10-2-3-10)22-11-4-6-12(7-5-11)26(16,17,18,19)20/h4-8,10,22H,2-3H2,1H3.
What are the key properties of 2-cyclopropyl-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-cyclopropyl-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 391.37 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 51347546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).