2-(4-chloro-2-methylphenoxy)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide

C20H16ClN5O3 — CID 6485812

IUPAC2-(4-chloro-2-methylphenoxy)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)Nc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1
InChIInChI=1S/C20H16ClN5O3/c1-12-9-14(21)7-8-16(12)29-11-17(27)23-19-24-20-22-15(10-18(28)26(20)25-19)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,22,23,24,25,27)
InChIKeyVLYZRHGJWXKJGD-UHFFFAOYSA-N
MW409.83 g/mol
LogP3.06
Rot. Bonds5

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

2-(4-chloro-2-methylphenoxy)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide (PubChem CID 6485812) has the molecular formula C20H16ClN5O3 and a molecular weight of 409.83 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
PubChem CID6485812
Molecular FormulaC20H16ClN5O3
Molecular Weight409.83 g/mol
Exact Mass409.09
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)Nc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1
InChIInChI=1S/C20H16ClN5O3/c1-12-9-14(21)7-8-16(12)29-11-17(27)23-19-24-20-22-15(10-18(28)26(20)25-19)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,22,23,24,25,27)
InChIKeyVLYZRHGJWXKJGD-UHFFFAOYSA-N
XLogP3.06
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Fabp4/5-IN-2
CID 58448012
5-[(3-chloro-2-methylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 91084996
5-[(3-chloro-2-methylphenoxy)methyl]-6-fluoro-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448027
5-[(4-chloro-3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448288
5-[(3-chloro-2-methylphenoxy)methyl]-2-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448292
2-(4-chlorophenoxy)-N-(7-hydroxy-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 6485807
2-(4-chlorophenoxy)-N-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 23607374
N-(3-chloro-6-methyl-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-2-(2-chloro-4-methylphenoxy)propanamide
CID 22095236
5-[[2-(3-chloro-2-methylphenoxy)-2-methylpropoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 51352771
5-[(3-chloro-2-ethylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58447971
5-[1-(3-chloro-2-methylphenoxy)ethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58447974
5-[[3-chloro-2-(methoxymethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58447977

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide (CID 6485812) is 2-(4-chloro-2-methylphenoxy)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide is Cc1cc(Cl)ccc1OCC(=O)Nc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
The InChIKey is VLYZRHGJWXKJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O3/c1-12-9-14(21)7-8-16(12)29-11-17(27)23-19-24-20-22-15(10-18(28)26(20)25-19)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,22,23,24,25,27).
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
2-(4-chloro-2-methylphenoxy)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide has a molecular weight of 409.83 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide is sourced from PubChem (CID 6485812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).