(3aR,7aS)-2-oxido-1-phenylmethoxy-3a,4,5,6,7,7a-hexahydrobenzotriazol-2-ium

C13H17N3O2 — CID 11900547

IUPAC(3aR,7aS)-2-oxido-1-phenylmethoxy-3a,4,5,6,7,7a-hexahydrobenzotriazol-2-ium
SMILES[O-][N+]1=N[C@@H]2CCCC[C@@H]2N1OCc1ccccc1
InChIInChI=1S/C13H17N3O2/c17-16-14-12-8-4-5-9-13(12)15(16)18-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2/t12-,13+/m1/s1
InChIKeyNCRUWSXQSHNFIR-OLZOCXBDSA-N
MW247.30 g/mol
LogP2.62
Rot. Bonds3

About (3aR,7aS)-2-oxido-1-phenylmethoxy-3a,4,5,6,7,7a-hexahydrobenzotriazol-2-ium

(3aR,7aS)-2-oxido-1-phenylmethoxy-3a,4,5,6,7,7a-hexahydrobenzotriazol-2-ium (PubChem CID 11900547) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (3aR,7aS)-2-oxido-1-phenylmethoxy-3a,4,5,6,7,7a-hexahydrobenzotriazol-2-ium.

Molecular Properties

Compound Name(3aR,7aS)-2-oxido-1-phenylmethoxy-3a,4,5,6,7,7a-hexahydrobenzotriazol-2-ium
PubChem CID11900547
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(3aR,7aS)-2-oxido-1-phenylmethoxy-3a,4,5,6,7,7a-hexahydrobenzotriazol-2-ium
SMILES[O-][N+]1=N[C@@H]2CCCC[C@@H]2N1OCc1ccccc1
InChIInChI=1S/C13H17N3O2/c17-16-14-12-8-4-5-9-13(12)15(16)18-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2/t12-,13+/m1/s1
InChIKeyNCRUWSXQSHNFIR-OLZOCXBDSA-N
XLogP2.62
TPSA50.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-oxido-1-phenylmethoxy-3a,4,5,6,7,7a-hexahydrobenzotriazol-2-ium?
The IUPAC name of (3aR,7aS)-2-oxido-1-phenylmethoxy-3a,4,5,6,7,7a-hexahydrobenzotriazol-2-ium (CID 11900547) is (3aR,7aS)-2-oxido-1-phenylmethoxy-3a,4,5,6,7,7a-hexahydrobenzotriazol-2-ium.
What is the SMILES notation for (3aR,7aS)-2-oxido-1-phenylmethoxy-3a,4,5,6,7,7a-hexahydrobenzotriazol-2-ium?
The canonical SMILES for (3aR,7aS)-2-oxido-1-phenylmethoxy-3a,4,5,6,7,7a-hexahydrobenzotriazol-2-ium is [O-][N+]1=N[C@@H]2CCCC[C@@H]2N1OCc1ccccc1.
What is the InChIKey of (3aR,7aS)-2-oxido-1-phenylmethoxy-3a,4,5,6,7,7a-hexahydrobenzotriazol-2-ium?
The InChIKey is NCRUWSXQSHNFIR-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H17N3O2/c17-16-14-12-8-4-5-9-13(12)15(16)18-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2/t12-,13+/m1/s1.
What are the key properties of (3aR,7aS)-2-oxido-1-phenylmethoxy-3a,4,5,6,7,7a-hexahydrobenzotriazol-2-ium?
(3aR,7aS)-2-oxido-1-phenylmethoxy-3a,4,5,6,7,7a-hexahydrobenzotriazol-2-ium has a molecular weight of 247.30 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-oxido-1-phenylmethoxy-3a,4,5,6,7,7a-hexahydrobenzotriazol-2-ium is sourced from PubChem (CID 11900547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).