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

C23H22N8O2 — CID 135744248

IUPAC2-(hydroxymethyl)-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)[nH]c2nc(CO)nn12
InChIInChI=1S/C23H22N8O2/c1-2-5-19-18(22(33)25-23-24-20(13-32)28-31(19)23)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)21-26-29-30-27-21/h3-4,6-11,32H,2,5,12-13H2,1H3,(H,24,25,28,33)(H,26,27,29,30)
InChIKeyJAORJSKECDGATP-UHFFFAOYSA-N
MW442.48 g/mol
LogP2.30
Rot. Bonds7

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

2-(hydroxymethyl)-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 135744248) has the molecular formula C23H22N8O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 2-(hydroxymethyl)-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID135744248
Molecular FormulaC23H22N8O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC Name2-(hydroxymethyl)-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)[nH]c2nc(CO)nn12
InChIInChI=1S/C23H22N8O2/c1-2-5-19-18(22(33)25-23-24-20(13-32)28-31(19)23)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)21-26-29-30-27-21/h3-4,6-11,32H,2,5,12-13H2,1H3,(H,24,25,28,33)(H,26,27,29,30)
InChIKeyJAORJSKECDGATP-UHFFFAOYSA-N
XLogP2.30
TPSA137.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-7-propyl-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 2-(hydroxymethyl)-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 135744248) is 2-(hydroxymethyl)-7-propyl-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 2-(hydroxymethyl)-7-propyl-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 2-(hydroxymethyl)-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)[nH]c2nc(CO)nn12.
What is the InChIKey of 2-(hydroxymethyl)-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is JAORJSKECDGATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O2/c1-2-5-19-18(22(33)25-23-24-20(13-32)28-31(19)23)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)21-26-29-30-27-21/h3-4,6-11,32H,2,5,12-13H2,1H3,(H,24,25,28,33)(H,26,27,29,30).
What are the key properties of 2-(hydroxymethyl)-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
2-(hydroxymethyl)-7-propyl-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 442.48 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-7-propyl-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 135744248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).