1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

C14H13ClN4O — CID 2914595

IUPAC1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2ncnn2C1c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN4O/c1-8-12(9(2)20)13(10-3-5-11(15)6-4-10)19-14(18-8)16-7-17-19/h3-7,13H,1-2H3,(H,16,17,18)
InChIKeyWERKMSZMRLJDDF-UHFFFAOYSA-N
MW288.74 g/mol
LogP2.81
Rot. Bonds2

About 1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 2914595) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID2914595
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2ncnn2C1c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN4O/c1-8-12(9(2)20)13(10-3-5-11(15)6-4-10)19-14(18-8)16-7-17-19/h3-7,13H,1-2H3,(H,16,17,18)
InChIKeyWERKMSZMRLJDDF-UHFFFAOYSA-N
XLogP2.81
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-Methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 5070088
1-[7-(3-Bromophenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 3489347
(E)-1,3-bis(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 5287040
1-[5-Methyl-7-(4-methylphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 2792439
7-(2,4-Dichloro-phenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid amide
CID 650084
1-[7-(2,4-Dichlorophenyl)-5-methyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 660633
7-(4-Chlorophenyl)-5-methyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 2921619
1-[7-(2-Chlorophenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 3239317
(2Z)-3-(4-chlorophenyl)-1-phenyl-3-(1H-1,2,4-triazol-1-yl)prop-2-en-1-one
CID 6247300
1-[7-(4-Fluorophenyl)-1,7-dihydro-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 2791019
7-(3,4-Dichlorophenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792759
1-[7-(2-Fluorophenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 4085893

Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 2914595) is 1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)C1=C(C)Nc2ncnn2C1c1ccc(Cl)cc1.
What is the InChIKey of 1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is WERKMSZMRLJDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-8-12(9(2)20)13(10-3-5-11(15)6-4-10)19-14(18-8)16-7-17-19/h3-7,13H,1-2H3,(H,16,17,18).
What are the key properties of 1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 288.74 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 2914595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).