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

C13H22N4O2 — CID 91906294

IUPACN-butan-2-yl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCCC(C)NC(=O)Cn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C13H22N4O2/c1-3-10(2)14-12(18)9-17-13(19)16-8-6-4-5-7-11(16)15-17/h10H,3-9H2,1-2H3,(H,14,18)
InChIKeyQEESRYNQTBMAPN-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.69
Rot. Bonds4

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

N-butan-2-yl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (PubChem CID 91906294) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is N-butan-2-yl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
PubChem CID91906294
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC NameN-butan-2-yl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCCC(C)NC(=O)Cn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C13H22N4O2/c1-3-10(2)14-12(18)9-17-13(19)16-8-6-4-5-7-11(16)15-17/h10H,3-9H2,1-2H3,(H,14,18)
InChIKeyQEESRYNQTBMAPN-UHFFFAOYSA-N
XLogP0.69
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The IUPAC name of N-butan-2-yl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (CID 91906294) is N-butan-2-yl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.
What is the SMILES notation for N-butan-2-yl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The canonical SMILES for N-butan-2-yl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is CCC(C)NC(=O)Cn1nc2n(c1=O)CCCCC2.
What is the InChIKey of N-butan-2-yl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The InChIKey is QEESRYNQTBMAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-3-10(2)14-12(18)9-17-13(19)16-8-6-4-5-7-11(16)15-17/h10H,3-9H2,1-2H3,(H,14,18).
What are the key properties of N-butan-2-yl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
N-butan-2-yl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide has a molecular weight of 266.34 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is sourced from PubChem (CID 91906294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).