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

C24H24N8O — CID 135744247

IUPAC7-butyl-2-methyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)[nH]c2nc(C)nn12
InChIInChI=1S/C24H24N8O/c1-3-4-9-21-20(23(33)26-24-25-15(2)29-32(21)24)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22-27-30-31-28-22/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,25,26,29,33)(H,27,28,30,31)
InChIKeyRNCQLNRHFQXNSH-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.51
Rot. Bonds7

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

7-butyl-2-methyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 135744247) has the molecular formula C24H24N8O and a molecular weight of 440.51 g/mol. Its IUPAC name is 7-butyl-2-methyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-butyl-2-methyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID135744247
Molecular FormulaC24H24N8O
Molecular Weight440.51 g/mol
Exact Mass440.21
IUPAC Name7-butyl-2-methyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)[nH]c2nc(C)nn12
InChIInChI=1S/C24H24N8O/c1-3-4-9-21-20(23(33)26-24-25-15(2)29-32(21)24)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22-27-30-31-28-22/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,25,26,29,33)(H,27,28,30,31)
InChIKeyRNCQLNRHFQXNSH-UHFFFAOYSA-N
XLogP3.51
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-2-methyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 7-butyl-2-methyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 135744247) is 7-butyl-2-methyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 7-butyl-2-methyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 7-butyl-2-methyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)[nH]c2nc(C)nn12.
What is the InChIKey of 7-butyl-2-methyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is RNCQLNRHFQXNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O/c1-3-4-9-21-20(23(33)26-24-25-15(2)29-32(21)24)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22-27-30-31-28-22/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,25,26,29,33)(H,27,28,30,31).
What are the key properties of 7-butyl-2-methyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
7-butyl-2-methyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 440.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-2-methyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 135744247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).