N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butanamide

C21H21N5O — CID 5133749

IUPACN-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butanamide
SMILESCCCC(=O)Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2
InChIInChI=1S/C21H21N5O/c1-2-9-19(27)23-20-24-21-22-17(15-10-5-3-6-11-15)14-18(26(21)25-20)16-12-7-4-8-13-16/h3-8,10-14,18H,2,9H2,1H3,(H2,22,23,24,25,27)
InChIKeyYPPYAMYQQIFVIZ-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.07
Rot. Bonds5

About N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butanamide

N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butanamide (PubChem CID 5133749) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butanamide.

Molecular Properties

Compound NameN-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butanamide
PubChem CID5133749
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC NameN-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butanamide
SMILESCCCC(=O)Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2
InChIInChI=1S/C21H21N5O/c1-2-9-19(27)23-20-24-21-22-17(15-10-5-3-6-11-15)14-18(26(21)25-20)16-12-7-4-8-13-16/h3-8,10-14,18H,2,9H2,1H3,(H2,22,23,24,25,27)
InChIKeyYPPYAMYQQIFVIZ-UHFFFAOYSA-N
XLogP4.07
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butanamide?
The IUPAC name of N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butanamide (CID 5133749) is N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butanamide.
What is the SMILES notation for N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butanamide?
The canonical SMILES for N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butanamide is CCCC(=O)Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2.
What is the InChIKey of N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butanamide?
The InChIKey is YPPYAMYQQIFVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-2-9-19(27)23-20-24-21-22-17(15-10-5-3-6-11-15)14-18(26(21)25-20)16-12-7-4-8-13-16/h3-8,10-14,18H,2,9H2,1H3,(H2,22,23,24,25,27).
What are the key properties of N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butanamide?
N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butanamide has a molecular weight of 359.43 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butanamide is sourced from PubChem (CID 5133749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).