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

C18H28N6 — CID 7298798

IUPAC3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESC1CCc2nnc(CCCCc3nnc4n3CCCCC4)n2CC1
InChIInChI=1S/C18H28N6/c1-3-9-15-19-21-17(23(15)13-7-1)11-5-6-12-18-22-20-16-10-4-2-8-14-24(16)18/h1-14H2
InChIKeyKUENWQGUGYFFEI-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.89
Rot. Bonds5

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

3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 7298798) has the molecular formula C18H28N6 and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID7298798
Molecular FormulaC18H28N6
Molecular Weight328.46 g/mol
Exact Mass328.24
IUPAC Name3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESC1CCc2nnc(CCCCc3nnc4n3CCCCC4)n2CC1
InChIInChI=1S/C18H28N6/c1-3-9-15-19-21-17(23(15)13-7-1)11-5-6-12-18-22-20-16-10-4-2-8-14-24(16)18/h1-14H2
InChIKeyKUENWQGUGYFFEI-UHFFFAOYSA-N
XLogP2.89
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Related Compounds

3-Methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 4364917
3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine
CID 3478630
3-(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 625435
3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yldisulfanyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 20726501
CID 69769726
CID 69769726
3-(1-methylpyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 70845761
3-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 131199794
3-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 141879987
ethane;3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 143209059
5,5,6,6,7,7,8,8,9,9-decadeuterio-[1,2,4]triazolo[4,3-a]azepine;5,5,7,7,9,9-hexadeuterio-6,8-dihydro-[1,2,4]triazolo[4,3-a]azepine;5,5,9,9-tetradeuterio-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]azepine
CID 162095007
3-hexyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 4185729
2-(5H,6H,7H,8H,9H-1,2,4-triazolo[1,5-a]azaperhydroepin-2-yl)-5H,6H,7H,8H,9H-1, 2,4-triazolo[1,5-a]azaperhydroepine
CID 16458456

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 7298798) is 3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is C1CCc2nnc(CCCCc3nnc4n3CCCCC4)n2CC1.
What is the InChIKey of 3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is KUENWQGUGYFFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6/c1-3-9-15-19-21-17(23(15)13-7-1)11-5-6-12-18-22-20-16-10-4-2-8-14-24(16)18/h1-14H2.
What are the key properties of 3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 328.46 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 7298798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).