N-(3-chlorophenyl)-5-methyl-2-[2-(methylamino)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C15H17ClN6O — CID 53392888

IUPACN-(3-chlorophenyl)-5-methyl-2-[2-(methylamino)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCNCCOc1nc2nc(C)cc(Nc3cccc(Cl)c3)n2n1
InChIInChI=1S/C15H17ClN6O/c1-10-8-13(19-12-5-3-4-11(16)9-12)22-14(18-10)20-15(21-22)23-7-6-17-2/h3-5,8-9,17,19H,6-7H2,1-2H3
InChIKeyHPLAPVWBJNDYOI-UHFFFAOYSA-N
MW332.80 g/mol
LogP2.43
Rot. Bonds6

About N-(3-chlorophenyl)-5-methyl-2-[2-(methylamino)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-(3-chlorophenyl)-5-methyl-2-[2-(methylamino)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 53392888) has the molecular formula C15H17ClN6O and a molecular weight of 332.80 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-methyl-2-[2-(methylamino)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-methyl-2-[2-(methylamino)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID53392888
Molecular FormulaC15H17ClN6O
Molecular Weight332.80 g/mol
Exact Mass332.12
IUPAC NameN-(3-chlorophenyl)-5-methyl-2-[2-(methylamino)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCNCCOc1nc2nc(C)cc(Nc3cccc(Cl)c3)n2n1
InChIInChI=1S/C15H17ClN6O/c1-10-8-13(19-12-5-3-4-11(16)9-12)22-14(18-10)20-15(21-22)23-7-6-17-2/h3-5,8-9,17,19H,6-7H2,1-2H3
InChIKeyHPLAPVWBJNDYOI-UHFFFAOYSA-N
XLogP2.43
TPSA76.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.80
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-(3-chlorophenyl)-5-methyl-2-[2-(methylamino)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(3-chlorophenyl)-5-methyl-2-[2-(methylamino)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 53392888) is N-(3-chlorophenyl)-5-methyl-2-[2-(methylamino)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(3-chlorophenyl)-5-methyl-2-[2-(methylamino)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(3-chlorophenyl)-5-methyl-2-[2-(methylamino)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CNCCOc1nc2nc(C)cc(Nc3cccc(Cl)c3)n2n1.
What is the InChIKey of N-(3-chlorophenyl)-5-methyl-2-[2-(methylamino)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is HPLAPVWBJNDYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN6O/c1-10-8-13(19-12-5-3-4-11(16)9-12)22-14(18-10)20-15(21-22)23-7-6-17-2/h3-5,8-9,17,19H,6-7H2,1-2H3.
What are the key properties of N-(3-chlorophenyl)-5-methyl-2-[2-(methylamino)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-(3-chlorophenyl)-5-methyl-2-[2-(methylamino)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 332.80 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-methyl-2-[2-(methylamino)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 53392888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).