5-butylsulfanyl-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine

C15H16F2N6S — CID 44578731

IUPAC5-butylsulfanyl-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine
SMILESCCCCSc1nc(N)c2nnn(Cc3c(F)cccc3F)c2n1
InChIInChI=1S/C15H16F2N6S/c1-2-3-7-24-15-19-13(18)12-14(20-15)23(22-21-12)8-9-10(16)5-4-6-11(9)17/h4-6H,2-3,7-8H2,1H3,(H2,18,19,20)
InChIKeyIDQWKBZDANEGNA-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.02
Rot. Bonds6

About 5-butylsulfanyl-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine

5-butylsulfanyl-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 44578731) has the molecular formula C15H16F2N6S and a molecular weight of 350.40 g/mol. Its IUPAC name is 5-butylsulfanyl-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-butylsulfanyl-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine
PubChem CID44578731
Molecular FormulaC15H16F2N6S
Molecular Weight350.40 g/mol
Exact Mass350.11
IUPAC Name5-butylsulfanyl-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine
SMILESCCCCSc1nc(N)c2nnn(Cc3c(F)cccc3F)c2n1
InChIInChI=1S/C15H16F2N6S/c1-2-3-7-24-15-19-13(18)12-14(20-15)23(22-21-12)8-9-10(16)5-4-6-11(9)17/h4-6H,2-3,7-8H2,1H3,(H2,18,19,20)
InChIKeyIDQWKBZDANEGNA-UHFFFAOYSA-N
XLogP3.02
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butylsulfanyl-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-butylsulfanyl-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine (CID 44578731) is 5-butylsulfanyl-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-butylsulfanyl-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-butylsulfanyl-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine is CCCCSc1nc(N)c2nnn(Cc3c(F)cccc3F)c2n1.
What is the InChIKey of 5-butylsulfanyl-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is IDQWKBZDANEGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N6S/c1-2-3-7-24-15-19-13(18)12-14(20-15)23(22-21-12)8-9-10(16)5-4-6-11(9)17/h4-6H,2-3,7-8H2,1H3,(H2,18,19,20).
What are the key properties of 5-butylsulfanyl-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine?
5-butylsulfanyl-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 350.40 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfanyl-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 44578731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).