N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-(4-ethoxyphenoxy)acetamide

C18H21N5O3 — CID 110493271

IUPACN-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-(4-ethoxyphenoxy)acetamide
SMILESCCOc1ccc(OCC(=O)NCc2nnc3nc(C)cc(C)n23)cc1
InChIInChI=1S/C18H21N5O3/c1-4-25-14-5-7-15(8-6-14)26-11-17(24)19-10-16-21-22-18-20-12(2)9-13(3)23(16)18/h5-9H,4,10-11H2,1-3H3,(H,19,24)
InChIKeyIZTSZPHHZMFSCH-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.84
Rot. Bonds7

About N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-(4-ethoxyphenoxy)acetamide

N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-(4-ethoxyphenoxy)acetamide (PubChem CID 110493271) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-(4-ethoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-(4-ethoxyphenoxy)acetamide
PubChem CID110493271
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC NameN-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-(4-ethoxyphenoxy)acetamide
SMILESCCOc1ccc(OCC(=O)NCc2nnc3nc(C)cc(C)n23)cc1
InChIInChI=1S/C18H21N5O3/c1-4-25-14-5-7-15(8-6-14)26-11-17(24)19-10-16-21-22-18-20-12(2)9-13(3)23(16)18/h5-9H,4,10-11H2,1-3H3,(H,19,24)
InChIKeyIZTSZPHHZMFSCH-UHFFFAOYSA-N
XLogP1.84
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-[(1S)-1-(4-ethoxyphenyl)ethyl]urea
CID 40818946
N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 110493267
N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-4-ethoxybenzenesulfonamide
CID 110504197
(E)-3-(2,5-dimethoxyphenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]prop-2-enamide
CID 110493323
(E)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 110493317
4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]phenol
CID 60837717
3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-methylpropanoic acid
CID 105494292
2-(4-ethoxyphenoxy)-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]acetamide
CID 90546349
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 126162922
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 23961746
N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2,2,2-trifluoroethanamine
CID 79258844
2-(3-ethoxyphenoxy)-N-(pyridin-4-ylmethyl)acetamide
CID 112977719

Frequently Asked Questions

What is the IUPAC name of N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-(4-ethoxyphenoxy)acetamide?
The IUPAC name of N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-(4-ethoxyphenoxy)acetamide (CID 110493271) is N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-(4-ethoxyphenoxy)acetamide.
What is the SMILES notation for N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-(4-ethoxyphenoxy)acetamide?
The canonical SMILES for N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-(4-ethoxyphenoxy)acetamide is CCOc1ccc(OCC(=O)NCc2nnc3nc(C)cc(C)n23)cc1.
What is the InChIKey of N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-(4-ethoxyphenoxy)acetamide?
The InChIKey is IZTSZPHHZMFSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-4-25-14-5-7-15(8-6-14)26-11-17(24)19-10-16-21-22-18-20-12(2)9-13(3)23(16)18/h5-9H,4,10-11H2,1-3H3,(H,19,24).
What are the key properties of N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-(4-ethoxyphenoxy)acetamide?
N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-(4-ethoxyphenoxy)acetamide has a molecular weight of 355.40 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-(4-ethoxyphenoxy)acetamide is sourced from PubChem (CID 110493271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).