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

C22H20N8O — CID 135744238

IUPAC7-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]c2ncnn12
InChIInChI=1S/C22H20N8O/c1-2-5-19-18(21(31)25-22-23-13-24-30(19)22)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)20-26-28-29-27-20/h3-4,6-11,13H,2,5,12H2,1H3,(H,23,24,25,31)(H,26,27,28,29)
InChIKeyYACXFPISVIJJGE-UHFFFAOYSA-N
MW412.46 g/mol
LogP2.81
Rot. Bonds6

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

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 135744238) 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]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID135744238
Molecular FormulaC22H20N8O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name7-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]c2ncnn12
InChIInChI=1S/C22H20N8O/c1-2-5-19-18(21(31)25-22-23-13-24-30(19)22)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)20-26-28-29-27-20/h3-4,6-11,13H,2,5,12H2,1H3,(H,23,24,25,31)(H,26,27,28,29)
InChIKeyYACXFPISVIJJGE-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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Related Compounds

(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 7-butyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-
CID 135515544
4-(2,2-dimethylpropyl)-6-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-5(4H)-one
CID 136063709
6-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-4,7-dipropyl[1,2,4]triazolo[1,5-a]pyrimidin-5(4H)-one
CID 136063724
5-Propyl-6-((2'-(2H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)(1,2,4)triazolo(1,5-a)pyrimidin-7(1H)-one
CID 3073638
7-Propyl-6-((2'-(2H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)(1,2,4)triazolo(4,3-a)pyrimidin-5(1H)-one
CID 3073647
(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 2-methyl-7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-
CID 135744240
(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 2-amino-7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-
CID 135744242
(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 7-propyl-6-((4-(3-(1H-tetrazol-5-yl)-2-thienyl)phenyl)methyl)-
CID 135744244
(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 7-butyl-2-methyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-
CID 135744247
(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 2-(hydroxymethyl)-7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-
CID 135744248
(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 7-(methoxymethyl)-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-
CID 135744249
(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 7-methyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-
CID 135744250

Frequently Asked Questions

What is the IUPAC name of 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 7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 135744238) is 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 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 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]c2ncnn12.
What is the InChIKey of 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 YACXFPISVIJJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O/c1-2-5-19-18(21(31)25-22-23-13-24-30(19)22)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)20-26-28-29-27-20/h3-4,6-11,13H,2,5,12H2,1H3,(H,23,24,25,31)(H,26,27,28,29).
What are the key properties of 7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
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 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]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 135744238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).