N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-bicyclo[2.2.1]heptanyl]octanamide

C19H32N4O — CID 146282396

IUPACN-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-bicyclo[2.2.1]heptanyl]octanamide
SMILESCCCCCCCC(=O)NC1CC2(c3nnc(C)n3C)CCC1C2
InChIInChI=1S/C19H32N4O/c1-4-5-6-7-8-9-17(24)20-16-13-19(11-10-15(16)12-19)18-22-21-14(2)23(18)3/h15-16H,4-13H2,1-3H3,(H,20,24)
InChIKeyZNKLVQDLAFXGKJ-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.41
Rot. Bonds8

About N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-bicyclo[2.2.1]heptanyl]octanamide

N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-bicyclo[2.2.1]heptanyl]octanamide (PubChem CID 146282396) has the molecular formula C19H32N4O and a molecular weight of 332.49 g/mol. Its IUPAC name is N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-bicyclo[2.2.1]heptanyl]octanamide.

Molecular Properties

Compound NameN-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-bicyclo[2.2.1]heptanyl]octanamide
PubChem CID146282396
Molecular FormulaC19H32N4O
Molecular Weight332.49 g/mol
Exact Mass332.26
IUPAC NameN-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-bicyclo[2.2.1]heptanyl]octanamide
SMILESCCCCCCCC(=O)NC1CC2(c3nnc(C)n3C)CCC1C2
InChIInChI=1S/C19H32N4O/c1-4-5-6-7-8-9-17(24)20-16-13-19(11-10-15(16)12-19)18-22-21-14(2)23(18)3/h15-16H,4-13H2,1-3H3,(H,20,24)
InChIKeyZNKLVQDLAFXGKJ-UHFFFAOYSA-N
XLogP3.41
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-bicyclo[2.2.1]heptanyl]octanamide?
The IUPAC name of N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-bicyclo[2.2.1]heptanyl]octanamide (CID 146282396) is N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-bicyclo[2.2.1]heptanyl]octanamide.
What is the SMILES notation for N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-bicyclo[2.2.1]heptanyl]octanamide?
The canonical SMILES for N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-bicyclo[2.2.1]heptanyl]octanamide is CCCCCCCC(=O)NC1CC2(c3nnc(C)n3C)CCC1C2.
What is the InChIKey of N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-bicyclo[2.2.1]heptanyl]octanamide?
The InChIKey is ZNKLVQDLAFXGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O/c1-4-5-6-7-8-9-17(24)20-16-13-19(11-10-15(16)12-19)18-22-21-14(2)23(18)3/h15-16H,4-13H2,1-3H3,(H,20,24).
What are the key properties of N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-bicyclo[2.2.1]heptanyl]octanamide?
N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-bicyclo[2.2.1]heptanyl]octanamide has a molecular weight of 332.49 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-bicyclo[2.2.1]heptanyl]octanamide is sourced from PubChem (CID 146282396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).