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

C19H14ClN5O3 — CID 135472180

IUPAC4-chloro-N-[5-oxo-2-(phenoxymethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzamide
SMILESO=C(Nc1cc(=O)[nH]c2nc(COc3ccccc3)nn12)c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClN5O3/c20-13-8-6-12(7-9-13)18(27)22-16-10-17(26)23-19-21-15(24-25(16)19)11-28-14-4-2-1-3-5-14/h1-10H,11H2,(H,22,27)(H,21,23,24,26)
InChIKeyBEXICIWLDBXJPD-UHFFFAOYSA-N
MW395.81 g/mol
LogP2.90
Rot. Bonds5

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

4-chloro-N-[5-oxo-2-(phenoxymethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzamide (PubChem CID 135472180) has the molecular formula C19H14ClN5O3 and a molecular weight of 395.81 g/mol. Its IUPAC name is 4-chloro-N-[5-oxo-2-(phenoxymethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-oxo-2-(phenoxymethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzamide
PubChem CID135472180
Molecular FormulaC19H14ClN5O3
Molecular Weight395.81 g/mol
Exact Mass395.08
IUPAC Name4-chloro-N-[5-oxo-2-(phenoxymethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzamide
SMILESO=C(Nc1cc(=O)[nH]c2nc(COc3ccccc3)nn12)c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClN5O3/c20-13-8-6-12(7-9-13)18(27)22-16-10-17(26)23-19-21-15(24-25(16)19)11-28-14-4-2-1-3-5-14/h1-10H,11H2,(H,22,27)(H,21,23,24,26)
InChIKeyBEXICIWLDBXJPD-UHFFFAOYSA-N
XLogP2.90
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-chlorophenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzamide
CID 135400147
N-(2-butyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
CID 135400104
N-(2-benzyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyridine-4-carboxamide
CID 135472235
N-(2-benzyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2-(4-chlorophenyl)acetamide
CID 135472131
4-tert-butyl-N-(5-oxo-2-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
CID 135520813
4-tert-butyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
CID 135456277
N-(2-benzyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2-phenoxypropanamide
CID 135532049
N-[2-(4-methoxyphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylbenzamide
CID 135520756
4-chloro-N-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 11078012
3-bromo-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
CID 135400078
4-chloro-N-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 30329541
N-[2-(2-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyridine-4-carboxamide
CID 135399414

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-oxo-2-(phenoxymethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzamide?
The IUPAC name of 4-chloro-N-[5-oxo-2-(phenoxymethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzamide (CID 135472180) is 4-chloro-N-[5-oxo-2-(phenoxymethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-oxo-2-(phenoxymethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzamide?
The canonical SMILES for 4-chloro-N-[5-oxo-2-(phenoxymethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzamide is O=C(Nc1cc(=O)[nH]c2nc(COc3ccccc3)nn12)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[5-oxo-2-(phenoxymethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzamide?
The InChIKey is BEXICIWLDBXJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O3/c20-13-8-6-12(7-9-13)18(27)22-16-10-17(26)23-19-21-15(24-25(16)19)11-28-14-4-2-1-3-5-14/h1-10H,11H2,(H,22,27)(H,21,23,24,26).
What are the key properties of 4-chloro-N-[5-oxo-2-(phenoxymethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzamide?
4-chloro-N-[5-oxo-2-(phenoxymethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzamide has a molecular weight of 395.81 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-oxo-2-(phenoxymethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzamide is sourced from PubChem (CID 135472180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).