6-propan-2-yl-5-(4-pyridin-4-ylphenyl)-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C19H21N5O — CID 156907771

IUPAC6-propan-2-yl-5-(4-pyridin-4-ylphenyl)-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)C1=C(c2ccc(-c3ccncc3)cc2)NC2NCNN2C1=O
InChIInChI=1S/C19H21N5O/c1-12(2)16-17(23-19-21-11-22-24(19)18(16)25)15-5-3-13(4-6-15)14-7-9-20-10-8-14/h3-10,12,19,21-23H,11H2,1-2H3
InChIKeyWLIOGJQUOQTVFZ-UHFFFAOYSA-N
MW335.41 g/mol
LogP1.90
Rot. Bonds3

About 6-propan-2-yl-5-(4-pyridin-4-ylphenyl)-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-propan-2-yl-5-(4-pyridin-4-ylphenyl)-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 156907771) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 6-propan-2-yl-5-(4-pyridin-4-ylphenyl)-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-propan-2-yl-5-(4-pyridin-4-ylphenyl)-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID156907771
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name6-propan-2-yl-5-(4-pyridin-4-ylphenyl)-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)C1=C(c2ccc(-c3ccncc3)cc2)NC2NCNN2C1=O
InChIInChI=1S/C19H21N5O/c1-12(2)16-17(23-19-21-11-22-24(19)18(16)25)15-5-3-13(4-6-15)14-7-9-20-10-8-14/h3-10,12,19,21-23H,11H2,1-2H3
InChIKeyWLIOGJQUOQTVFZ-UHFFFAOYSA-N
XLogP1.90
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,7,7-trimethyl-4-(pyridin-4-yl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one (7)
CID 52972614
6-benzyl-5-methyl-2-(3-pyridinyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 1242943
5-methyl-7-oxo-3-phenyl-N-pyridin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155883807
5-methyl-7-oxo-3-phenyl-N-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155883820
5-methyl-7-oxo-3-phenyl-N-pyridin-4-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155883852
2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-pyridin-4-ylacetamide
CID 155883948
2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-pyridin-3-ylacetamide
CID 155883952
5-methyl-3-phenyl-6-pyridin-4-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155883959
5-methyl-3-phenyl-6-pyridin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155883961
3-(4-chlorophenyl)-5-(4-pyridin-3-ylphenyl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 156023005
3-(4-chlorophenyl)-5-(4-pyridin-4-ylphenyl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 156023029
3-(4-chlorophenyl)-5-(pyridin-3-ylmethyl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 156023073

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-5-(4-pyridin-4-ylphenyl)-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-propan-2-yl-5-(4-pyridin-4-ylphenyl)-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 156907771) is 6-propan-2-yl-5-(4-pyridin-4-ylphenyl)-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-propan-2-yl-5-(4-pyridin-4-ylphenyl)-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-propan-2-yl-5-(4-pyridin-4-ylphenyl)-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(C)C1=C(c2ccc(-c3ccncc3)cc2)NC2NCNN2C1=O.
What is the InChIKey of 6-propan-2-yl-5-(4-pyridin-4-ylphenyl)-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WLIOGJQUOQTVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-12(2)16-17(23-19-21-11-22-24(19)18(16)25)15-5-3-13(4-6-15)14-7-9-20-10-8-14/h3-10,12,19,21-23H,11H2,1-2H3.
What are the key properties of 6-propan-2-yl-5-(4-pyridin-4-ylphenyl)-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-propan-2-yl-5-(4-pyridin-4-ylphenyl)-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 335.41 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-5-(4-pyridin-4-ylphenyl)-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 156907771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).