5-chloro-6-methyl-7-[2-(2-methylpropoxy)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidine

C12H17ClN4O2 — CID 106447530

IUPAC5-chloro-6-methyl-7-[2-(2-methylpropoxy)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1c(Cl)nc2ncnn2c1OCCOCC(C)C
InChIInChI=1S/C12H17ClN4O2/c1-8(2)6-18-4-5-19-11-9(3)10(13)16-12-14-7-15-17(11)12/h7-8H,4-6H2,1-3H3
InChIKeyPUAGZCATPGBXOR-UHFFFAOYSA-N
MW284.75 g/mol
LogP2.14
Rot. Bonds6

About 5-chloro-6-methyl-7-[2-(2-methylpropoxy)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidine

5-chloro-6-methyl-7-[2-(2-methylpropoxy)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 106447530) has the molecular formula C12H17ClN4O2 and a molecular weight of 284.75 g/mol. Its IUPAC name is 5-chloro-6-methyl-7-[2-(2-methylpropoxy)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-chloro-6-methyl-7-[2-(2-methylpropoxy)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID106447530
Molecular FormulaC12H17ClN4O2
Molecular Weight284.75 g/mol
Exact Mass284.10
IUPAC Name5-chloro-6-methyl-7-[2-(2-methylpropoxy)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1c(Cl)nc2ncnn2c1OCCOCC(C)C
InChIInChI=1S/C12H17ClN4O2/c1-8(2)6-18-4-5-19-11-9(3)10(13)16-12-14-7-15-17(11)12/h7-8H,4-6H2,1-3H3
InChIKeyPUAGZCATPGBXOR-UHFFFAOYSA-N
XLogP2.14
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 52.14
H-Bond Donors ≤ 50
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-chloro-6-methyl-7-[2-(2-methylpropoxy)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-chloro-6-methyl-7-[2-(2-methylpropoxy)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 106447530) is 5-chloro-6-methyl-7-[2-(2-methylpropoxy)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-chloro-6-methyl-7-[2-(2-methylpropoxy)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-chloro-6-methyl-7-[2-(2-methylpropoxy)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1c(Cl)nc2ncnn2c1OCCOCC(C)C.
What is the InChIKey of 5-chloro-6-methyl-7-[2-(2-methylpropoxy)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is PUAGZCATPGBXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2/c1-8(2)6-18-4-5-19-11-9(3)10(13)16-12-14-7-15-17(11)12/h7-8H,4-6H2,1-3H3.
What are the key properties of 5-chloro-6-methyl-7-[2-(2-methylpropoxy)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidine?
5-chloro-6-methyl-7-[2-(2-methylpropoxy)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 284.75 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-methyl-7-[2-(2-methylpropoxy)ethoxy]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 106447530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).