5-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C19H19N5S — CID 71887377

IUPAC5-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(NCCSCc2cccc3ccccc23)n2ncnc2n1
InChIInChI=1S/C19H19N5S/c1-14-11-18(24-19(23-14)21-13-22-24)20-9-10-25-12-16-7-4-6-15-5-2-3-8-17(15)16/h2-8,11,13,20H,9-10,12H2,1H3
InChIKeyVBBGAFMLMVVESZ-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.93
Rot. Bonds6

About 5-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 71887377) has the molecular formula C19H19N5S and a molecular weight of 349.46 g/mol. Its IUPAC name is 5-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID71887377
Molecular FormulaC19H19N5S
Molecular Weight349.46 g/mol
Exact Mass349.14
IUPAC Name5-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(NCCSCc2cccc3ccccc23)n2ncnc2n1
InChIInChI=1S/C19H19N5S/c1-14-11-18(24-19(23-14)21-13-22-24)20-9-10-25-12-16-7-4-6-15-5-2-3-8-17(15)16/h2-8,11,13,20H,9-10,12H2,1H3
InChIKeyVBBGAFMLMVVESZ-UHFFFAOYSA-N
XLogP3.93
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 71887377) is 5-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(NCCSCc2cccc3ccccc23)n2ncnc2n1.
What is the InChIKey of 5-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is VBBGAFMLMVVESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5S/c1-14-11-18(24-19(23-14)21-13-22-24)20-9-10-25-12-16-7-4-6-15-5-2-3-8-17(15)16/h2-8,11,13,20H,9-10,12H2,1H3.
What are the key properties of 5-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 349.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 71887377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).