N-(1,2-diphenylethyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

C23H23N5O2 — CID 154857907

IUPACN-(1,2-diphenylethyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1nc2nc[nH]n2c(=O)c1CCC(=O)NC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H23N5O2/c1-16-19(22(30)28-23(26-16)24-15-25-28)12-13-21(29)27-20(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h2-11,15,20H,12-14H2,1H3,(H,27,29)(H,24,25,26)
InChIKeyMYQHTFCOLVGTLR-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.76
Rot. Bonds7

About N-(1,2-diphenylethyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

N-(1,2-diphenylethyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 154857907) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-(1,2-diphenylethyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-(1,2-diphenylethyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
PubChem CID154857907
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC NameN-(1,2-diphenylethyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1nc2nc[nH]n2c(=O)c1CCC(=O)NC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H23N5O2/c1-16-19(22(30)28-23(26-16)24-15-25-28)12-13-21(29)27-20(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h2-11,15,20H,12-14H2,1H3,(H,27,29)(H,24,25,26)
InChIKeyMYQHTFCOLVGTLR-UHFFFAOYSA-N
XLogP2.76
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,2-diphenylethyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The IUPAC name of N-(1,2-diphenylethyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 154857907) is N-(1,2-diphenylethyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-(1,2-diphenylethyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-(1,2-diphenylethyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is Cc1nc2nc[nH]n2c(=O)c1CCC(=O)NC(Cc1ccccc1)c1ccccc1.
What is the InChIKey of N-(1,2-diphenylethyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The InChIKey is MYQHTFCOLVGTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-16-19(22(30)28-23(26-16)24-15-25-28)12-13-21(29)27-20(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h2-11,15,20H,12-14H2,1H3,(H,27,29)(H,24,25,26).
What are the key properties of N-(1,2-diphenylethyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
N-(1,2-diphenylethyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 401.47 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-diphenylethyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 154857907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).