1-(4-chlorophenyl)-2-[(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl)oxy]ethanone

C14H11ClN4O2 — CID 2801056

IUPAC1-(4-chlorophenyl)-2-[(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl)oxy]ethanone
SMILESCc1cc(OCC(=O)c2ccc(Cl)cc2)n2cnnc2n1
InChIInChI=1S/C14H11ClN4O2/c1-9-6-13(19-8-16-18-14(19)17-9)21-7-12(20)10-2-4-11(15)5-3-10/h2-6,8H,7H2,1H3
InChIKeyGBSLACQXHQITBI-UHFFFAOYSA-N
MW302.72 g/mol
LogP2.35
Rot. Bonds4

About 1-(4-chlorophenyl)-2-[(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl)oxy]ethanone

1-(4-chlorophenyl)-2-[(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl)oxy]ethanone (PubChem CID 2801056) has the molecular formula C14H11ClN4O2 and a molecular weight of 302.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl)oxy]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl)oxy]ethanone
PubChem CID2801056
Molecular FormulaC14H11ClN4O2
Molecular Weight302.72 g/mol
Exact Mass302.06
IUPAC Name1-(4-chlorophenyl)-2-[(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl)oxy]ethanone
SMILESCc1cc(OCC(=O)c2ccc(Cl)cc2)n2cnnc2n1
InChIInChI=1S/C14H11ClN4O2/c1-9-6-13(19-8-16-18-14(19)17-9)21-7-12(20)10-2-4-11(15)5-3-10/h2-6,8H,7H2,1H3
InChIKeyGBSLACQXHQITBI-UHFFFAOYSA-N
XLogP2.35
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl)oxy]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl)oxy]ethanone (CID 2801056) is 1-(4-chlorophenyl)-2-[(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl)oxy]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl)oxy]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl)oxy]ethanone is Cc1cc(OCC(=O)c2ccc(Cl)cc2)n2cnnc2n1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl)oxy]ethanone?
The InChIKey is GBSLACQXHQITBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O2/c1-9-6-13(19-8-16-18-14(19)17-9)21-7-12(20)10-2-4-11(15)5-3-10/h2-6,8H,7H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl)oxy]ethanone?
1-(4-chlorophenyl)-2-[(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl)oxy]ethanone has a molecular weight of 302.72 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl)oxy]ethanone is sourced from PubChem (CID 2801056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).