3-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide

C17H20N6O3 — CID 135473406

IUPAC3-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
SMILESCOCCNC(=O)c1nc2c(nnn2Cc2cc(C)ccc2C)c(=O)[nH]1
InChIInChI=1S/C17H20N6O3/c1-10-4-5-11(2)12(8-10)9-23-15-13(21-22-23)16(24)20-14(19-15)17(25)18-6-7-26-3/h4-5,8H,6-7,9H2,1-3H3,(H,18,25)(H,19,20,24)
InChIKeyOSCZKVGCILXXRJ-UHFFFAOYSA-N
MW356.39 g/mol
LogP0.56
Rot. Bonds6

About 3-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide

3-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (PubChem CID 135473406) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
PubChem CID135473406
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Name3-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
SMILESCOCCNC(=O)c1nc2c(nnn2Cc2cc(C)ccc2C)c(=O)[nH]1
InChIInChI=1S/C17H20N6O3/c1-10-4-5-11(2)12(8-10)9-23-15-13(21-22-23)16(24)20-14(19-15)17(25)18-6-7-26-3/h4-5,8H,6-7,9H2,1-3H3,(H,18,25)(H,19,20,24)
InChIKeyOSCZKVGCILXXRJ-UHFFFAOYSA-N
XLogP0.56
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The IUPAC name of 3-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (CID 135473406) is 3-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is COCCNC(=O)c1nc2c(nnn2Cc2cc(C)ccc2C)c(=O)[nH]1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The InChIKey is OSCZKVGCILXXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3/c1-10-4-5-11(2)12(8-10)9-23-15-13(21-22-23)16(24)20-14(19-15)17(25)18-6-7-26-3/h4-5,8H,6-7,9H2,1-3H3,(H,18,25)(H,19,20,24).
What are the key properties of 3-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
3-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide has a molecular weight of 356.39 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135473406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).