(7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl acetate

C9H9ClN4O2 — CID 15672776

IUPAC(7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl acetate
SMILESCC(=O)OCc1cc(Cl)n2nc(C)nc2n1
InChIInChI=1S/C9H9ClN4O2/c1-5-11-9-12-7(4-16-6(2)15)3-8(10)14(9)13-5/h3H,4H2,1-2H3
InChIKeyKKUSFXSDJPWWJB-UHFFFAOYSA-N
MW240.65 g/mol
LogP1.15
Rot. Bonds2

About (7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl acetate

(7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl acetate (PubChem CID 15672776) has the molecular formula C9H9ClN4O2 and a molecular weight of 240.65 g/mol. Its IUPAC name is (7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl acetate.

Molecular Properties

Compound Name(7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl acetate
PubChem CID15672776
Molecular FormulaC9H9ClN4O2
Molecular Weight240.65 g/mol
Exact Mass240.04
IUPAC Name(7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl acetate
SMILESCC(=O)OCc1cc(Cl)n2nc(C)nc2n1
InChIInChI=1S/C9H9ClN4O2/c1-5-11-9-12-7(4-16-6(2)15)3-8(10)14(9)13-5/h3H,4H2,1-2H3
InChIKeyKKUSFXSDJPWWJB-UHFFFAOYSA-N
XLogP1.15
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.65
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl acetate?
The IUPAC name of (7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl acetate (CID 15672776) is (7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl acetate.
What is the SMILES notation for (7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl acetate?
The canonical SMILES for (7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl acetate is CC(=O)OCc1cc(Cl)n2nc(C)nc2n1.
What is the InChIKey of (7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl acetate?
The InChIKey is KKUSFXSDJPWWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O2/c1-5-11-9-12-7(4-16-6(2)15)3-8(10)14(9)13-5/h3H,4H2,1-2H3.
What are the key properties of (7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl acetate?
(7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl acetate has a molecular weight of 240.65 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl acetate is sourced from PubChem (CID 15672776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).