6-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C22H20N8O — CID 11795943

IUPAC6-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCc1cn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ncnn2c1=O
InChIInChI=1S/C22H20N8O/c1-2-5-17-13-29(22-23-14-24-30(22)21(17)31)12-15-8-10-16(11-9-15)18-6-3-4-7-19(18)20-25-27-28-26-20/h3-4,6-11,13-14H,2,5,12H2,1H3,(H,25,26,27,28)
InChIKeyODIYVCZCXYVESR-UHFFFAOYSA-N
MW412.46 g/mol
LogP2.74
Rot. Bonds6

About 6-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 11795943) has the molecular formula C22H20N8O and a molecular weight of 412.46 g/mol. Its IUPAC name is 6-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID11795943
Molecular FormulaC22H20N8O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name6-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCc1cn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ncnn2c1=O
InChIInChI=1S/C22H20N8O/c1-2-5-17-13-29(22-23-14-24-30(22)21(17)31)12-15-8-10-16(11-9-15)18-6-3-4-7-19(18)20-25-27-28-26-20/h3-4,6-11,13-14H,2,5,12H2,1H3,(H,25,26,27,28)
InChIKeyODIYVCZCXYVESR-UHFFFAOYSA-N
XLogP2.74
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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1-propanoyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741156
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CID 19087824
5,5-dimethyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one
CID 15289541
5-butyl-2-(hydroxymethyl)-3-phenylsulfanyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-4-one
CID 22905769
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CID 19012384
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CID 18384220
1-ethyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911762
6-butyl-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridine-3-carboxylic acid
CID 67791580
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 6-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 11795943) is 6-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCc1cn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ncnn2c1=O.
What is the InChIKey of 6-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ODIYVCZCXYVESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O/c1-2-5-17-13-29(22-23-14-24-30(22)21(17)31)12-15-8-10-16(11-9-15)18-6-3-4-7-19(18)20-25-27-28-26-20/h3-4,6-11,13-14H,2,5,12H2,1H3,(H,25,26,27,28).
What are the key properties of 6-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 412.46 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 11795943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).