N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-methoxyacetamide

C13H20N4O2 — CID 91910733

IUPACN-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-methoxyacetamide
SMILESCOCC(=O)NC1CCc2nnc(C3CC3)n2CC1
InChIInChI=1S/C13H20N4O2/c1-19-8-12(18)14-10-4-5-11-15-16-13(9-2-3-9)17(11)7-6-10/h9-10H,2-8H2,1H3,(H,14,18)
InChIKeyMURWELAOIZBJST-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.62
Rot. Bonds4

About N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-methoxyacetamide

N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-methoxyacetamide (PubChem CID 91910733) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-methoxyacetamide.

Molecular Properties

Compound NameN-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-methoxyacetamide
PubChem CID91910733
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC NameN-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-methoxyacetamide
SMILESCOCC(=O)NC1CCc2nnc(C3CC3)n2CC1
InChIInChI=1S/C13H20N4O2/c1-19-8-12(18)14-10-4-5-11-15-16-13(9-2-3-9)17(11)7-6-10/h9-10H,2-8H2,1H3,(H,14,18)
InChIKeyMURWELAOIZBJST-UHFFFAOYSA-N
XLogP0.62
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-methoxyacetamide?
The IUPAC name of N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-methoxyacetamide (CID 91910733) is N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-methoxyacetamide.
What is the SMILES notation for N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-methoxyacetamide?
The canonical SMILES for N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-methoxyacetamide is COCC(=O)NC1CCc2nnc(C3CC3)n2CC1.
What is the InChIKey of N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-methoxyacetamide?
The InChIKey is MURWELAOIZBJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-19-8-12(18)14-10-4-5-11-15-16-13(9-2-3-9)17(11)7-6-10/h9-10H,2-8H2,1H3,(H,14,18).
What are the key properties of N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-methoxyacetamide?
N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-methoxyacetamide has a molecular weight of 264.33 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-methoxyacetamide is sourced from PubChem (CID 91910733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).