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

C14H24N4O2 — CID 31837190

IUPAC2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(2R)-pentan-2-yl]acetamide
SMILESCCC[C@@H](C)NC(=O)Cn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C14H24N4O2/c1-3-7-11(2)15-13(19)10-18-14(20)17-9-6-4-5-8-12(17)16-18/h11H,3-10H2,1-2H3,(H,15,19)/t11-/m1/s1
InChIKeyUIZGNCLKPZKLLE-LLVKDONJSA-N
MW280.37 g/mol
LogP1.08
Rot. Bonds5

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

2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(2R)-pentan-2-yl]acetamide (PubChem CID 31837190) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(2R)-pentan-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(2R)-pentan-2-yl]acetamide
PubChem CID31837190
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(2R)-pentan-2-yl]acetamide
SMILESCCC[C@@H](C)NC(=O)Cn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C14H24N4O2/c1-3-7-11(2)15-13(19)10-18-14(20)17-9-6-4-5-8-12(17)16-18/h11H,3-10H2,1-2H3,(H,15,19)/t11-/m1/s1
InChIKeyUIZGNCLKPZKLLE-LLVKDONJSA-N
XLogP1.08
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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CID 41793871
N-cyclobutyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-propan-2-ylacetamide
CID 71874475
N-cyclopropyl-N-(3-methylbutan-2-yl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 72027999
N-Cyclohexyl-2-methyl-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepine-7-carboxamide
CID 110197888
N-(3-methylbutyl)-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}acetamide
CID 75526911
3-amino-1-((1,4-dimethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl)azepan-2-one hydrochloride
CID 132353786
N-cyclohexyl-N-methyl-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}acetamide
CID 75526894
2-Methyl-7-(methylamino)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-one
CID 90488130
N-(Butan-2-YL)-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-2-YL}acetamide
CID 91906294
N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 91922670
N'-isobutyl-N-methyl-N-(2-methyl-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea
CID 91922716
2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 37954434

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(2R)-pentan-2-yl]acetamide?
The IUPAC name of 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(2R)-pentan-2-yl]acetamide (CID 31837190) is 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(2R)-pentan-2-yl]acetamide.
What is the SMILES notation for 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(2R)-pentan-2-yl]acetamide?
The canonical SMILES for 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(2R)-pentan-2-yl]acetamide is CCC[C@@H](C)NC(=O)Cn1nc2n(c1=O)CCCCC2.
What is the InChIKey of 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(2R)-pentan-2-yl]acetamide?
The InChIKey is UIZGNCLKPZKLLE-LLVKDONJSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-3-7-11(2)15-13(19)10-18-14(20)17-9-6-4-5-8-12(17)16-18/h11H,3-10H2,1-2H3,(H,15,19)/t11-/m1/s1.
What are the key properties of 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(2R)-pentan-2-yl]acetamide?
2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(2R)-pentan-2-yl]acetamide has a molecular weight of 280.37 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(2R)-pentan-2-yl]acetamide is sourced from PubChem (CID 31837190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).