N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)benzamide

C21H18FN5O — CID 50748987

IUPACN-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)benzamide
SMILESCc1cc(C)n2nc(CN(C(=O)c3ccccc3)c3ccc(F)cc3)nc2n1
InChIInChI=1S/C21H18FN5O/c1-14-12-15(2)27-21(23-14)24-19(25-27)13-26(18-10-8-17(22)9-11-18)20(28)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3
InChIKeyYJTZTUBXCGGTHE-UHFFFAOYSA-N
MW375.41 g/mol
LogP3.73
Rot. Bonds4

About N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)benzamide

N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)benzamide (PubChem CID 50748987) has the molecular formula C21H18FN5O and a molecular weight of 375.41 g/mol. Its IUPAC name is N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound NameN-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)benzamide
PubChem CID50748987
Molecular FormulaC21H18FN5O
Molecular Weight375.41 g/mol
Exact Mass375.15
IUPAC NameN-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)benzamide
SMILESCc1cc(C)n2nc(CN(C(=O)c3ccccc3)c3ccc(F)cc3)nc2n1
InChIInChI=1S/C21H18FN5O/c1-14-12-15(2)27-21(23-14)24-19(25-27)13-26(18-10-8-17(22)9-11-18)20(28)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3
InChIKeyYJTZTUBXCGGTHE-UHFFFAOYSA-N
XLogP3.73
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)benzamide?
The IUPAC name of N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)benzamide (CID 50748987) is N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)benzamide is Cc1cc(C)n2nc(CN(C(=O)c3ccccc3)c3ccc(F)cc3)nc2n1.
What is the InChIKey of N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)benzamide?
The InChIKey is YJTZTUBXCGGTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O/c1-14-12-15(2)27-21(23-14)24-19(25-27)13-26(18-10-8-17(22)9-11-18)20(28)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3.
What are the key properties of N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)benzamide?
N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)benzamide has a molecular weight of 375.41 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 50748987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).