7-methyl-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

C12H13N7O3 — CID 77082153

About 7-methyl-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

7-methyl-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide (PubChem CID 77082153) has the molecular formula C12H13N7O3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 7-methyl-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 7-methyl-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• PubChem CID: 77082153
• Molecular Formula: C12H13N7O3
• Molecular Weight: 303.28 g/mol
• Exact Mass: 303.11
• IUPAC Name: 7-methyl-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• SMILES: Cc1ccn2c(C(=O)NCCOc3nonc3C)nnc2n1
• InChI: InChI=1S/C12H13N7O3/c1-7-3-5-19-9(15-16-12(19)14-7)10(20)13-4-6-21-11-8(2)17-22-18-11/h3,5H,4,6H2,1-2H3,(H,13,20)
• InChIKey: KQBAEJRJLOTPRB-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 120.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	303.28
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?

The IUPAC name of 7-methyl-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide (CID 77082153) is 7-methyl-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 7-methyl-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?

The canonical SMILES for 7-methyl-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide is Cc1ccn2c(C(=O)NCCOc3nonc3C)nnc2n1.

What is the InChIKey of 7-methyl-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?

The InChIKey is KQBAEJRJLOTPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7O3/c1-7-3-5-19-9(15-16-12(19)14-7)10(20)13-4-6-21-11-8(2)17-22-18-11/h3,5H,4,6H2,1-2H3,(H,13,20).

What are the key properties of 7-methyl-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?

7-methyl-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide has a molecular weight of 303.28 g/mol, XLogP of -0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 77082153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).