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

C15H26N4O2 — CID 32629087

IUPACN-(4-methylpentyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCC(C)CCCNC(=O)Cn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C15H26N4O2/c1-12(2)7-6-9-16-14(20)11-19-15(21)18-10-5-3-4-8-13(18)17-19/h12H,3-11H2,1-2H3,(H,16,20)
InChIKeyPSIMBUAWJJYCGX-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.32
Rot. Bonds6

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

N-(4-methylpentyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (PubChem CID 32629087) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is N-(4-methylpentyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-methylpentyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
PubChem CID32629087
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC NameN-(4-methylpentyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCC(C)CCCNC(=O)Cn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C15H26N4O2/c1-12(2)7-6-9-16-14(20)11-19-15(21)18-10-5-3-4-8-13(18)17-19/h12H,3-11H2,1-2H3,(H,16,20)
InChIKeyPSIMBUAWJJYCGX-UHFFFAOYSA-N
XLogP1.32
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

"2-[3-oxo-6,7,8,9-tetrahydro-3H-[1,2,4]triazolo[4,3-a]azepin-2(5H)-yl]-N-propylacetamide"
CID 41793871
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-(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
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
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
N,N-diethyl-2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide
CID 50971169
2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(2-sulfanylethyl)acetamide
CID 177680373
2-[methyl-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]amino]-N-propylacetamide
CID 8260433
2-[4-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 29929366
N-tert-butyl-2-[methyl-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]amino]acetamide
CID 29930077
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
2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 31837195

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpentyl)-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-(4-methylpentyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (CID 32629087) is N-(4-methylpentyl)-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-(4-methylpentyl)-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-(4-methylpentyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is CC(C)CCCNC(=O)Cn1nc2n(c1=O)CCCCC2.
What is the InChIKey of N-(4-methylpentyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The InChIKey is PSIMBUAWJJYCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-12(2)7-6-9-16-14(20)11-19-15(21)18-10-5-3-4-8-13(18)17-19/h12H,3-11H2,1-2H3,(H,16,20).
What are the key properties of N-(4-methylpentyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
N-(4-methylpentyl)-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 294.40 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpentyl)-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 32629087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).