N-methyl-1-(3-methylsulfanylphenyl)-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine

C15H17N5S — CID 135098764

IUPACN-methyl-1-(3-methylsulfanylphenyl)-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine
SMILESCSc1cccc(CN(C)Cc2nc3ncccn3n2)c1
InChIInChI=1S/C15H17N5S/c1-19(10-12-5-3-6-13(9-12)21-2)11-14-17-15-16-7-4-8-20(15)18-14/h3-9H,10-11H2,1-2H3
InChIKeyFLSOGCBZJMNOSD-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.48
Rot. Bonds5

About N-methyl-1-(3-methylsulfanylphenyl)-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine

N-methyl-1-(3-methylsulfanylphenyl)-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine (PubChem CID 135098764) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is N-methyl-1-(3-methylsulfanylphenyl)-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(3-methylsulfanylphenyl)-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine
PubChem CID135098764
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC NameN-methyl-1-(3-methylsulfanylphenyl)-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine
SMILESCSc1cccc(CN(C)Cc2nc3ncccn3n2)c1
InChIInChI=1S/C15H17N5S/c1-19(10-12-5-3-6-13(9-12)21-2)11-14-17-15-16-7-4-8-20(15)18-14/h3-9H,10-11H2,1-2H3
InChIKeyFLSOGCBZJMNOSD-UHFFFAOYSA-N
XLogP2.48
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-methylsulfanylphenyl)-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine?
The IUPAC name of N-methyl-1-(3-methylsulfanylphenyl)-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine (CID 135098764) is N-methyl-1-(3-methylsulfanylphenyl)-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine.
What is the SMILES notation for N-methyl-1-(3-methylsulfanylphenyl)-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine?
The canonical SMILES for N-methyl-1-(3-methylsulfanylphenyl)-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine is CSc1cccc(CN(C)Cc2nc3ncccn3n2)c1.
What is the InChIKey of N-methyl-1-(3-methylsulfanylphenyl)-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine?
The InChIKey is FLSOGCBZJMNOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-19(10-12-5-3-6-13(9-12)21-2)11-14-17-15-16-7-4-8-20(15)18-14/h3-9H,10-11H2,1-2H3.
What are the key properties of N-methyl-1-(3-methylsulfanylphenyl)-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine?
N-methyl-1-(3-methylsulfanylphenyl)-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine has a molecular weight of 299.40 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-methylsulfanylphenyl)-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine is sourced from PubChem (CID 135098764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).