N-(4-fluorophenyl)-5-methyl-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C15H12FN5S — CID 162668783

IUPACN-(4-fluorophenyl)-5-methyl-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC#CCSc1nc2nc(C)cc(Nc3ccc(F)cc3)n2n1
InChIInChI=1S/C15H12FN5S/c1-3-8-22-15-19-14-17-10(2)9-13(21(14)20-15)18-12-6-4-11(16)5-7-12/h1,4-7,9,18H,8H2,2H3
InChIKeyWYFOUTWILOEPNR-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.04
Rot. Bonds4

About N-(4-fluorophenyl)-5-methyl-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-(4-fluorophenyl)-5-methyl-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 162668783) has the molecular formula C15H12FN5S and a molecular weight of 313.36 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-methyl-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-methyl-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID162668783
Molecular FormulaC15H12FN5S
Molecular Weight313.36 g/mol
Exact Mass313.08
IUPAC NameN-(4-fluorophenyl)-5-methyl-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC#CCSc1nc2nc(C)cc(Nc3ccc(F)cc3)n2n1
InChIInChI=1S/C15H12FN5S/c1-3-8-22-15-19-14-17-10(2)9-13(21(14)20-15)18-12-6-4-11(16)5-7-12/h1,4-7,9,18H,8H2,2H3
InChIKeyWYFOUTWILOEPNR-UHFFFAOYSA-N
XLogP3.04
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-methyl-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(4-fluorophenyl)-5-methyl-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 162668783) is N-(4-fluorophenyl)-5-methyl-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(4-fluorophenyl)-5-methyl-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(4-fluorophenyl)-5-methyl-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is C#CCSc1nc2nc(C)cc(Nc3ccc(F)cc3)n2n1.
What is the InChIKey of N-(4-fluorophenyl)-5-methyl-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is WYFOUTWILOEPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN5S/c1-3-8-22-15-19-14-17-10(2)9-13(21(14)20-15)18-12-6-4-11(16)5-7-12/h1,4-7,9,18H,8H2,2H3.
What are the key properties of N-(4-fluorophenyl)-5-methyl-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-(4-fluorophenyl)-5-methyl-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 313.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-methyl-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 162668783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).