3-chloro-N-(4-fluorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide

C20H15ClFN5O2 — CID 50748911

IUPAC3-chloro-N-(4-fluorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide
SMILESCc1cc(=O)n2[nH]c(CN(C(=O)c3cccc(Cl)c3)c3ccc(F)cc3)nc2n1
InChIInChI=1S/C20H15ClFN5O2/c1-12-9-18(28)27-20(23-12)24-17(25-27)11-26(16-7-5-15(22)6-8-16)19(29)13-3-2-4-14(21)10-13/h2-10H,11H2,1H3,(H,23,24,25)
InChIKeyBJMLPJRVKUHNRW-UHFFFAOYSA-N
MW411.82 g/mol
LogP3.37
Rot. Bonds4

About 3-chloro-N-(4-fluorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide

3-chloro-N-(4-fluorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide (PubChem CID 50748911) has the molecular formula C20H15ClFN5O2 and a molecular weight of 411.82 g/mol. Its IUPAC name is 3-chloro-N-(4-fluorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-(4-fluorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide
PubChem CID50748911
Molecular FormulaC20H15ClFN5O2
Molecular Weight411.82 g/mol
Exact Mass411.09
IUPAC Name3-chloro-N-(4-fluorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide
SMILESCc1cc(=O)n2[nH]c(CN(C(=O)c3cccc(Cl)c3)c3ccc(F)cc3)nc2n1
InChIInChI=1S/C20H15ClFN5O2/c1-12-9-18(28)27-20(23-12)24-17(25-27)11-26(16-7-5-15(22)6-8-16)19(29)13-3-2-4-14(21)10-13/h2-10H,11H2,1H3,(H,23,24,25)
InChIKeyBJMLPJRVKUHNRW-UHFFFAOYSA-N
XLogP3.37
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.82
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-chloro-N-(4-fluorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-fluorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide?
The IUPAC name of 3-chloro-N-(4-fluorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide (CID 50748911) is 3-chloro-N-(4-fluorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide.
What is the SMILES notation for 3-chloro-N-(4-fluorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide?
The canonical SMILES for 3-chloro-N-(4-fluorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide is Cc1cc(=O)n2[nH]c(CN(C(=O)c3cccc(Cl)c3)c3ccc(F)cc3)nc2n1.
What is the InChIKey of 3-chloro-N-(4-fluorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide?
The InChIKey is BJMLPJRVKUHNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5O2/c1-12-9-18(28)27-20(23-12)24-17(25-27)11-26(16-7-5-15(22)6-8-16)19(29)13-3-2-4-14(21)10-13/h2-10H,11H2,1H3,(H,23,24,25).
What are the key properties of 3-chloro-N-(4-fluorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide?
3-chloro-N-(4-fluorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide has a molecular weight of 411.82 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-fluorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide is sourced from PubChem (CID 50748911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).