N'-[2-(1-adamantyl)acetyl]-1-benzyltriazole-4-carbohydrazide

C22H27N5O2 — CID 32531308

IUPACN'-[2-(1-adamantyl)acetyl]-1-benzyltriazole-4-carbohydrazide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C22H27N5O2/c28-20(12-22-9-16-6-17(10-22)8-18(7-16)11-22)24-25-21(29)19-14-27(26-23-19)13-15-4-2-1-3-5-15/h1-5,14,16-18H,6-13H2,(H,24,28)(H,25,29)
InChIKeyCQAZIOVYEUYVKM-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.69
Rot. Bonds5

About N'-[2-(1-adamantyl)acetyl]-1-benzyltriazole-4-carbohydrazide

N'-[2-(1-adamantyl)acetyl]-1-benzyltriazole-4-carbohydrazide (PubChem CID 32531308) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N'-[2-(1-adamantyl)acetyl]-1-benzyltriazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(1-adamantyl)acetyl]-1-benzyltriazole-4-carbohydrazide
PubChem CID32531308
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC NameN'-[2-(1-adamantyl)acetyl]-1-benzyltriazole-4-carbohydrazide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C22H27N5O2/c28-20(12-22-9-16-6-17(10-22)8-18(7-16)11-22)24-25-21(29)19-14-27(26-23-19)13-15-4-2-1-3-5-15/h1-5,14,16-18H,6-13H2,(H,24,28)(H,25,29)
InChIKeyCQAZIOVYEUYVKM-UHFFFAOYSA-N
XLogP2.69
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-adamantyl)acetyl]-1-benzyltriazole-4-carbohydrazide?
The IUPAC name of N'-[2-(1-adamantyl)acetyl]-1-benzyltriazole-4-carbohydrazide (CID 32531308) is N'-[2-(1-adamantyl)acetyl]-1-benzyltriazole-4-carbohydrazide.
What is the SMILES notation for N'-[2-(1-adamantyl)acetyl]-1-benzyltriazole-4-carbohydrazide?
The canonical SMILES for N'-[2-(1-adamantyl)acetyl]-1-benzyltriazole-4-carbohydrazide is O=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of N'-[2-(1-adamantyl)acetyl]-1-benzyltriazole-4-carbohydrazide?
The InChIKey is CQAZIOVYEUYVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c28-20(12-22-9-16-6-17(10-22)8-18(7-16)11-22)24-25-21(29)19-14-27(26-23-19)13-15-4-2-1-3-5-15/h1-5,14,16-18H,6-13H2,(H,24,28)(H,25,29).
What are the key properties of N'-[2-(1-adamantyl)acetyl]-1-benzyltriazole-4-carbohydrazide?
N'-[2-(1-adamantyl)acetyl]-1-benzyltriazole-4-carbohydrazide has a molecular weight of 393.49 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1-adamantyl)acetyl]-1-benzyltriazole-4-carbohydrazide is sourced from PubChem (CID 32531308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).