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

C25H21N5O — CID 3796013

IUPACN-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3n(n2)C(c2ccccc2)C=C(c2ccccc2)N3)cc1
InChIInChI=1S/C25H21N5O/c1-17-12-14-20(15-13-17)23(31)27-24-28-25-26-21(18-8-4-2-5-9-18)16-22(30(25)29-24)19-10-6-3-7-11-19/h2-16,22H,1H3,(H2,26,27,28,29,31)
InChIKeyADKCUORTXGRMET-UHFFFAOYSA-N
MW407.48 g/mol
LogP4.89
Rot. Bonds4

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

N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methylbenzamide (PubChem CID 3796013) has the molecular formula C25H21N5O and a molecular weight of 407.48 g/mol. Its IUPAC name is N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methylbenzamide
PubChem CID3796013
Molecular FormulaC25H21N5O
Molecular Weight407.48 g/mol
Exact Mass407.17
IUPAC NameN-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3n(n2)C(c2ccccc2)C=C(c2ccccc2)N3)cc1
InChIInChI=1S/C25H21N5O/c1-17-12-14-20(15-13-17)23(31)27-24-28-25-26-21(18-8-4-2-5-9-18)16-22(30(25)29-24)19-10-6-3-7-11-19/h2-16,22H,1H3,(H2,26,27,28,29,31)
InChIKeyADKCUORTXGRMET-UHFFFAOYSA-N
XLogP4.89
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.89
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)-4-methylbenzamide?
The IUPAC name of N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methylbenzamide (CID 3796013) is N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methylbenzamide.
What is the SMILES notation for N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methylbenzamide?
The canonical SMILES for N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2nc3n(n2)C(c2ccccc2)C=C(c2ccccc2)N3)cc1.
What is the InChIKey of N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methylbenzamide?
The InChIKey is ADKCUORTXGRMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O/c1-17-12-14-20(15-13-17)23(31)27-24-28-25-26-21(18-8-4-2-5-9-18)16-22(30(25)29-24)19-10-6-3-7-11-19/h2-16,22H,1H3,(H2,26,27,28,29,31).
What are the key properties of N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methylbenzamide?
N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methylbenzamide has a molecular weight of 407.48 g/mol, XLogP of 4.89, 4 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)-4-methylbenzamide is sourced from PubChem (CID 3796013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).