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

C16H19N5S — CID 32680974

IUPAC5-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1ccc(CSCCNc2cc(C)nc3ncnn23)cc1
InChIInChI=1S/C16H19N5S/c1-12-3-5-14(6-4-12)10-22-8-7-17-15-9-13(2)20-16-18-11-19-21(15)16/h3-6,9,11,17H,7-8,10H2,1-2H3
InChIKeyNSZVXPVHGZOXOJ-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.09
Rot. Bonds6

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

5-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 32680974) has the molecular formula C16H19N5S and a molecular weight of 313.43 g/mol. Its IUPAC name is 5-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID32680974
Molecular FormulaC16H19N5S
Molecular Weight313.43 g/mol
Exact Mass313.14
IUPAC Name5-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1ccc(CSCCNc2cc(C)nc3ncnn23)cc1
InChIInChI=1S/C16H19N5S/c1-12-3-5-14(6-4-12)10-22-8-7-17-15-9-13(2)20-16-18-11-19-21(15)16/h3-6,9,11,17H,7-8,10H2,1-2H3
InChIKeyNSZVXPVHGZOXOJ-UHFFFAOYSA-N
XLogP3.09
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.09
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-[(4-methylphenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 32680974) is 5-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1ccc(CSCCNc2cc(C)nc3ncnn23)cc1.
What is the InChIKey of 5-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is NSZVXPVHGZOXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S/c1-12-3-5-14(6-4-12)10-22-8-7-17-15-9-13(2)20-16-18-11-19-21(15)16/h3-6,9,11,17H,7-8,10H2,1-2H3.
What are the key properties of 5-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 313.43 g/mol, XLogP of 3.09, 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-[(4-methylphenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 32680974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).