2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetohydrazide

C13H20N6O — CID 98138161

IUPAC2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetohydrazide
SMILESNNC(=O)CC12C[C@@H]3C[C@@H](C1)CC(n1ncnn1)(C3)C2
InChIInChI=1S/C13H20N6O/c14-17-11(20)6-12-2-9-1-10(3-12)5-13(4-9,7-12)19-16-8-15-18-19/h8-10H,1-7,14H2,(H,17,20)/t9-,10-,12?,13?/m0/s1
InChIKeyBODJGEZOICZQSL-WPMGSTCASA-N
MW276.34 g/mol
LogP0.35
Rot. Bonds3

About 2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetohydrazide

2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetohydrazide (PubChem CID 98138161) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetohydrazide.

Molecular Properties

Compound Name2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetohydrazide
PubChem CID98138161
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetohydrazide
SMILESNNC(=O)CC12C[C@@H]3C[C@@H](C1)CC(n1ncnn1)(C3)C2
InChIInChI=1S/C13H20N6O/c14-17-11(20)6-12-2-9-1-10(3-12)5-13(4-9,7-12)19-16-8-15-18-19/h8-10H,1-7,14H2,(H,17,20)/t9-,10-,12?,13?/m0/s1
InChIKeyBODJGEZOICZQSL-WPMGSTCASA-N
XLogP0.35
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetohydrazide?
The IUPAC name of 2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetohydrazide (CID 98138161) is 2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetohydrazide.
What is the SMILES notation for 2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetohydrazide?
The canonical SMILES for 2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetohydrazide is NNC(=O)CC12C[C@@H]3C[C@@H](C1)CC(n1ncnn1)(C3)C2.
What is the InChIKey of 2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetohydrazide?
The InChIKey is BODJGEZOICZQSL-WPMGSTCASA-N. The full InChI is InChI=1S/C13H20N6O/c14-17-11(20)6-12-2-9-1-10(3-12)5-13(4-9,7-12)19-16-8-15-18-19/h8-10H,1-7,14H2,(H,17,20)/t9-,10-,12?,13?/m0/s1.
What are the key properties of 2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetohydrazide?
2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetohydrazide has a molecular weight of 276.34 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetohydrazide is sourced from PubChem (CID 98138161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).