methyl 2-[2-[(4-chlorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate

C16H16ClN5O3 — CID 665869

IUPACmethyl 2-[2-[(4-chlorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCOC(=O)Cc1c(C)nc2nc(NCc3ccc(Cl)cc3)[nH]n2c1=O
InChIInChI=1S/C16H16ClN5O3/c1-9-12(7-13(23)25-2)14(24)22-16(19-9)20-15(21-22)18-8-10-3-5-11(17)6-4-10/h3-6H,7-8H2,1-2H3,(H2,18,19,20,21)
InChIKeyTZCCCKJYFDXTJT-UHFFFAOYSA-N
MW361.79 g/mol
LogP1.71
Rot. Bonds5

About methyl 2-[2-[(4-chlorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate

methyl 2-[2-[(4-chlorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 665869) has the molecular formula C16H16ClN5O3 and a molecular weight of 361.79 g/mol. Its IUPAC name is methyl 2-[2-[(4-chlorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-chlorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
PubChem CID665869
Molecular FormulaC16H16ClN5O3
Molecular Weight361.79 g/mol
Exact Mass361.09
IUPAC Namemethyl 2-[2-[(4-chlorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCOC(=O)Cc1c(C)nc2nc(NCc3ccc(Cl)cc3)[nH]n2c1=O
InChIInChI=1S/C16H16ClN5O3/c1-9-12(7-13(23)25-2)14(24)22-16(19-9)20-15(21-22)18-8-10-3-5-11(17)6-4-10/h3-6H,7-8H2,1-2H3,(H2,18,19,20,21)
InChIKeyTZCCCKJYFDXTJT-UHFFFAOYSA-N
XLogP1.71
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-chlorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The IUPAC name of methyl 2-[2-[(4-chlorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (CID 665869) is methyl 2-[2-[(4-chlorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(4-chlorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The canonical SMILES for methyl 2-[2-[(4-chlorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate is COC(=O)Cc1c(C)nc2nc(NCc3ccc(Cl)cc3)[nH]n2c1=O.
What is the InChIKey of methyl 2-[2-[(4-chlorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The InChIKey is TZCCCKJYFDXTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O3/c1-9-12(7-13(23)25-2)14(24)22-16(19-9)20-15(21-22)18-8-10-3-5-11(17)6-4-10/h3-6H,7-8H2,1-2H3,(H2,18,19,20,21).
What are the key properties of methyl 2-[2-[(4-chlorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
methyl 2-[2-[(4-chlorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 361.79 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-chlorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 665869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).