2-[4-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)methyl]phenyl]benzamide

C22H21N5O2 — CID 135450272

IUPAC2-[4-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)methyl]phenyl]benzamide
SMILESCCCc1c(Cc2ccc(-c3ccccc3C(N)=O)cc2)c(=O)[nH]c2nncn12
InChIInChI=1S/C22H21N5O2/c1-2-5-19-18(21(29)25-22-26-24-13-27(19)22)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)20(23)28/h3-4,6-11,13H,2,5,12H2,1H3,(H2,23,28)(H,25,26,29)
InChIKeyWNFVZZVKAUYMFL-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.73
Rot. Bonds6

About 2-[4-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)methyl]phenyl]benzamide

2-[4-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)methyl]phenyl]benzamide (PubChem CID 135450272) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[4-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name2-[4-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)methyl]phenyl]benzamide
PubChem CID135450272
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name2-[4-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)methyl]phenyl]benzamide
SMILESCCCc1c(Cc2ccc(-c3ccccc3C(N)=O)cc2)c(=O)[nH]c2nncn12
InChIInChI=1S/C22H21N5O2/c1-2-5-19-18(21(29)25-22-26-24-13-27(19)22)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)20(23)28/h3-4,6-11,13H,2,5,12H2,1H3,(H2,23,28)(H,25,26,29)
InChIKeyWNFVZZVKAUYMFL-UHFFFAOYSA-N
XLogP2.73
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)methyl]phenyl]benzamide with MolForge

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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
(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-
CID 135744238
4-ethyl-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-5(7H)-one
CID 767035
4-(3,4-dimethylbenzoyl)-4H-1,2,4-triazol-3-amine
CID 887464
4-(4-methylbenzoyl)-4H-1,2,4-triazol-3-amine
CID 892616
(3-Amino-1,2,4-triazol-4-yl)-(2,5-dimethylphenyl)methanone
CID 925484
N-(5,7-diphenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methylbenzamide
CID 3796013
2-methyl-N-(5-oxo-7-phenyl-3,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 3632338
4-methyl-N-(5-oxo-7-phenyl-3,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 4325938
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
(1,1'-Biphenyl)-2-carboxylic acid, 4'-((1,5-dihydro-5-oxo-7-propyl-1,2,4-triazolo(1,5-a)pyrimidin-6-yl)methyl)-
CID 135624059

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)methyl]phenyl]benzamide?
The IUPAC name of 2-[4-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)methyl]phenyl]benzamide (CID 135450272) is 2-[4-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 2-[4-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)methyl]phenyl]benzamide?
The canonical SMILES for 2-[4-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)methyl]phenyl]benzamide is CCCc1c(Cc2ccc(-c3ccccc3C(N)=O)cc2)c(=O)[nH]c2nncn12.
What is the InChIKey of 2-[4-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)methyl]phenyl]benzamide?
The InChIKey is WNFVZZVKAUYMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-2-5-19-18(21(29)25-22-26-24-13-27(19)22)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)20(23)28/h3-4,6-11,13H,2,5,12H2,1H3,(H2,23,28)(H,25,26,29).
What are the key properties of 2-[4-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)methyl]phenyl]benzamide?
2-[4-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)methyl]phenyl]benzamide has a molecular weight of 387.44 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 135450272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).