5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C12H15N7S — CID 34043746

IUPAC5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(NCCSc2nccn2C)n2ncnc2n1
InChIInChI=1S/C12H15N7S/c1-9-7-10(19-11(17-9)15-8-16-19)13-4-6-20-12-14-3-5-18(12)2/h3,5,7-8,13H,4,6H2,1-2H3
InChIKeyIZFXEDJVJQWMOX-UHFFFAOYSA-N
MW289.37 g/mol
LogP1.37
Rot. Bonds5

About 5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 34043746) has the molecular formula C12H15N7S and a molecular weight of 289.37 g/mol. Its IUPAC name is 5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID34043746
Molecular FormulaC12H15N7S
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC Name5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(NCCSc2nccn2C)n2ncnc2n1
InChIInChI=1S/C12H15N7S/c1-9-7-10(19-11(17-9)15-8-16-19)13-4-6-20-12-14-3-5-18(12)2/h3,5,7-8,13H,4,6H2,1-2H3
InChIKeyIZFXEDJVJQWMOX-UHFFFAOYSA-N
XLogP1.37
TPSA72.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(1-methylimidazol-2-yl)sulfanylethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 34043746) is 5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(NCCSc2nccn2C)n2ncnc2n1.
What is the InChIKey of 5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is IZFXEDJVJQWMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7S/c1-9-7-10(19-11(17-9)15-8-16-19)13-4-6-20-12-14-3-5-18(12)2/h3,5,7-8,13H,4,6H2,1-2H3.
What are the key properties of 5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 289.37 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 34043746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).