1-[7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-dimethylpropan-1-one

C22H23ClN4O — CID 6501206

IUPAC1-[7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1c2ncnn2C(c2ccc(Cl)cc2)CC1c1ccccc1
InChIInChI=1S/C22H23ClN4O/c1-22(2,3)20(28)26-18(15-7-5-4-6-8-15)13-19(27-21(26)24-14-25-27)16-9-11-17(23)12-10-16/h4-12,14,18-19H,13H2,1-3H3
InChIKeyJNGBNNTUKVCWKF-UHFFFAOYSA-N
MW394.91 g/mol
LogP5.05
Rot. Bonds2

About 1-[7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-dimethylpropan-1-one

1-[7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-dimethylpropan-1-one (PubChem CID 6501206) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is 1-[7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-dimethylpropan-1-one
PubChem CID6501206
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name1-[7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1c2ncnn2C(c2ccc(Cl)cc2)CC1c1ccccc1
InChIInChI=1S/C22H23ClN4O/c1-22(2,3)20(28)26-18(15-7-5-4-6-8-15)13-19(27-21(26)24-14-25-27)16-9-11-17(23)12-10-16/h4-12,14,18-19H,13H2,1-3H3
InChIKeyJNGBNNTUKVCWKF-UHFFFAOYSA-N
XLogP5.05
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.91
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-dimethylpropan-1-one (CID 6501206) is 1-[7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1c2ncnn2C(c2ccc(Cl)cc2)CC1c1ccccc1.
What is the InChIKey of 1-[7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-dimethylpropan-1-one?
The InChIKey is JNGBNNTUKVCWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-22(2,3)20(28)26-18(15-7-5-4-6-8-15)13-19(27-21(26)24-14-25-27)16-9-11-17(23)12-10-16/h4-12,14,18-19H,13H2,1-3H3.
What are the key properties of 1-[7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-dimethylpropan-1-one?
1-[7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-dimethylpropan-1-one has a molecular weight of 394.91 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 6501206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).