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

C15H22N6O2 — CID 55683624

IUPACN-(1-imidazol-1-ylpropan-2-yl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCC(Cn1ccnc1)NC(=O)Cn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C15H22N6O2/c1-12(9-19-8-6-16-11-19)17-14(22)10-21-15(23)20-7-4-2-3-5-13(20)18-21/h6,8,11-12H,2-5,7,9-10H2,1H3,(H,17,22)
InChIKeyMVGMUFHDGKEUAJ-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.17
Rot. Bonds5

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

N-(1-imidazol-1-ylpropan-2-yl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (PubChem CID 55683624) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is N-(1-imidazol-1-ylpropan-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-(1-imidazol-1-ylpropan-2-yl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
PubChem CID55683624
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC NameN-(1-imidazol-1-ylpropan-2-yl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCC(Cn1ccnc1)NC(=O)Cn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C15H22N6O2/c1-12(9-19-8-6-16-11-19)17-14(22)10-21-15(23)20-7-4-2-3-5-13(20)18-21/h6,8,11-12H,2-5,7,9-10H2,1H3,(H,17,22)
InChIKeyMVGMUFHDGKEUAJ-UHFFFAOYSA-N
XLogP0.17
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-imidazol-1-ylpropan-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-(1-imidazol-1-ylpropan-2-yl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (CID 55683624) is N-(1-imidazol-1-ylpropan-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-(1-imidazol-1-ylpropan-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-(1-imidazol-1-ylpropan-2-yl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is CC(Cn1ccnc1)NC(=O)Cn1nc2n(c1=O)CCCCC2.
What is the InChIKey of N-(1-imidazol-1-ylpropan-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 MVGMUFHDGKEUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-12(9-19-8-6-16-11-19)17-14(22)10-21-15(23)20-7-4-2-3-5-13(20)18-21/h6,8,11-12H,2-5,7,9-10H2,1H3,(H,17,22).
What are the key properties of N-(1-imidazol-1-ylpropan-2-yl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
N-(1-imidazol-1-ylpropan-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 318.38 g/mol, XLogP of 0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-imidazol-1-ylpropan-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 55683624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).