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

C21H19N5O2 — CID 6485796

IUPACN-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nc3nc(C)c(Cc4ccccc4)c(=O)n3[nH]2)c1
InChIInChI=1S/C21H19N5O2/c1-13-7-6-10-16(11-13)18(27)23-20-24-21-22-14(2)17(19(28)26(21)25-20)12-15-8-4-3-5-9-15/h3-11H,12H2,1-2H3,(H2,22,23,24,25,27)
InChIKeyNVRIFBQGDUANDS-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.88
Rot. Bonds4

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

N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide (PubChem CID 6485796) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide.

Molecular Properties

Compound NameN-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide
PubChem CID6485796
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC NameN-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nc3nc(C)c(Cc4ccccc4)c(=O)n3[nH]2)c1
InChIInChI=1S/C21H19N5O2/c1-13-7-6-10-16(11-13)18(27)23-20-24-21-22-14(2)17(19(28)26(21)25-20)12-15-8-4-3-5-9-15/h3-11H,12H2,1-2H3,(H2,22,23,24,25,27)
InChIKeyNVRIFBQGDUANDS-UHFFFAOYSA-N
XLogP2.88
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide?
The IUPAC name of N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide (CID 6485796) is N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide.
What is the SMILES notation for N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide?
The canonical SMILES for N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide is Cc1cccc(C(=O)Nc2nc3nc(C)c(Cc4ccccc4)c(=O)n3[nH]2)c1.
What is the InChIKey of N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide?
The InChIKey is NVRIFBQGDUANDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-13-7-6-10-16(11-13)18(27)23-20-24-21-22-14(2)17(19(28)26(21)25-20)12-15-8-4-3-5-9-15/h3-11H,12H2,1-2H3,(H2,22,23,24,25,27).
What are the key properties of N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide?
N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide has a molecular weight of 373.42 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide is sourced from PubChem (CID 6485796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).