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

C20H16FN5O2 — CID 6485793

IUPACN-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-fluorobenzamide
SMILESCc1nc2nc(NC(=O)c3ccc(F)cc3)[nH]n2c(=O)c1Cc1ccccc1
InChIInChI=1S/C20H16FN5O2/c1-12-16(11-13-5-3-2-4-6-13)18(28)26-20(22-12)24-19(25-26)23-17(27)14-7-9-15(21)10-8-14/h2-10H,11H2,1H3,(H2,22,23,24,25,27)
InChIKeyPXISAUVHZGCMMF-UHFFFAOYSA-N
MW377.38 g/mol
LogP2.71
Rot. Bonds4

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

N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-fluorobenzamide (PubChem CID 6485793) has the molecular formula C20H16FN5O2 and a molecular weight of 377.38 g/mol. Its IUPAC name is N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-fluorobenzamide
PubChem CID6485793
Molecular FormulaC20H16FN5O2
Molecular Weight377.38 g/mol
Exact Mass377.13
IUPAC NameN-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-fluorobenzamide
SMILESCc1nc2nc(NC(=O)c3ccc(F)cc3)[nH]n2c(=O)c1Cc1ccccc1
InChIInChI=1S/C20H16FN5O2/c1-12-16(11-13-5-3-2-4-6-13)18(28)26-20(22-12)24-19(25-26)23-17(27)14-7-9-15(21)10-8-14/h2-10H,11H2,1H3,(H2,22,23,24,25,27)
InChIKeyPXISAUVHZGCMMF-UHFFFAOYSA-N
XLogP2.71
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 52.71
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)-4-fluorobenzamide?
The IUPAC name of N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-fluorobenzamide (CID 6485793) is N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-fluorobenzamide.
What is the SMILES notation for N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-fluorobenzamide?
The canonical SMILES for N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-fluorobenzamide is Cc1nc2nc(NC(=O)c3ccc(F)cc3)[nH]n2c(=O)c1Cc1ccccc1.
What is the InChIKey of N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-fluorobenzamide?
The InChIKey is PXISAUVHZGCMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2/c1-12-16(11-13-5-3-2-4-6-13)18(28)26-20(22-12)24-19(25-26)23-17(27)14-7-9-15(21)10-8-14/h2-10H,11H2,1H3,(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)-4-fluorobenzamide?
N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-fluorobenzamide has a molecular weight of 377.38 g/mol, XLogP of 2.71, 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)-4-fluorobenzamide is sourced from PubChem (CID 6485793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).