7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one

C22H20N8O — CID 3073647

IUPAC7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one
SMILESCCCc1nc2[nH]ncn2c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H20N8O/c1-2-5-19-18(21(31)30-13-23-27-22(30)24-19)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)20-25-28-29-26-20/h3-4,6-11,13H,2,5,12H2,1H3,(H,24,27)(H,25,26,28,29)
InChIKeyONQSJAULSZBAGS-UHFFFAOYSA-N
MW412.46 g/mol
LogP2.81
Rot. Bonds6

About 7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one

7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one (PubChem CID 3073647) has the molecular formula C22H20N8O and a molecular weight of 412.46 g/mol. Its IUPAC name is 7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one
PubChem CID3073647
Molecular FormulaC22H20N8O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one
SMILESCCCc1nc2[nH]ncn2c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H20N8O/c1-2-5-19-18(21(31)30-13-23-27-22(30)24-19)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)20-25-28-29-26-20/h3-4,6-11,13H,2,5,12H2,1H3,(H,24,27)(H,25,26,28,29)
InChIKeyONQSJAULSZBAGS-UHFFFAOYSA-N
XLogP2.81
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one?
The IUPAC name of 7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one (CID 3073647) is 7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one.
What is the SMILES notation for 7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one?
The canonical SMILES for 7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one is CCCc1nc2[nH]ncn2c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one?
The InChIKey is ONQSJAULSZBAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O/c1-2-5-19-18(21(31)30-13-23-27-22(30)24-19)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)20-25-28-29-26-20/h3-4,6-11,13H,2,5,12H2,1H3,(H,24,27)(H,25,26,28,29).
What are the key properties of 7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one?
7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one has a molecular weight of 412.46 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one is sourced from PubChem (CID 3073647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).