N-[3-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)propyl]acetamide

C13H22N4O — CID 155186756

IUPACN-[3-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)propyl]acetamide
SMILESCC(=O)NCCCn1nnc2c1CCCCCC2
InChIInChI=1S/C13H22N4O/c1-11(18)14-9-6-10-17-13-8-5-3-2-4-7-12(13)15-16-17/h2-10H2,1H3,(H,14,18)
InChIKeyNDYVQZTWPUJDBI-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.46
Rot. Bonds4

About N-[3-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)propyl]acetamide

N-[3-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)propyl]acetamide (PubChem CID 155186756) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is N-[3-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)propyl]acetamide.

Molecular Properties

Compound NameN-[3-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)propyl]acetamide
PubChem CID155186756
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC NameN-[3-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)propyl]acetamide
SMILESCC(=O)NCCCn1nnc2c1CCCCCC2
InChIInChI=1S/C13H22N4O/c1-11(18)14-9-6-10-17-13-8-5-3-2-4-7-12(13)15-16-17/h2-10H2,1H3,(H,14,18)
InChIKeyNDYVQZTWPUJDBI-UHFFFAOYSA-N
XLogP1.46
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)propyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)propyl]acetamide?
The IUPAC name of N-[3-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)propyl]acetamide (CID 155186756) is N-[3-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)propyl]acetamide.
What is the SMILES notation for N-[3-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)propyl]acetamide?
The canonical SMILES for N-[3-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)propyl]acetamide is CC(=O)NCCCn1nnc2c1CCCCCC2.
What is the InChIKey of N-[3-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)propyl]acetamide?
The InChIKey is NDYVQZTWPUJDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-11(18)14-9-6-10-17-13-8-5-3-2-4-7-12(13)15-16-17/h2-10H2,1H3,(H,14,18).
What are the key properties of N-[3-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)propyl]acetamide?
N-[3-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)propyl]acetamide has a molecular weight of 250.35 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)propyl]acetamide is sourced from PubChem (CID 155186756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).