(3aE,5Z,7Z)-9H-cycloocta[d]triazole

C8H7N3 — CID 175014787

IUPAC(3aE,5Z,7Z)-9H-cycloocta[d]triazole
SMILESC1=C\C=C2\N=NN=C2C\C=C/1
InChIInChI=1S/C8H7N3/c1-2-4-6-8-7(5-3-1)9-11-10-8/h1-5H,6H2/b3-1-,4-2-,7-5+
InChIKeyVTWUBNDMTNXIBQ-WMEORZAOSA-N
MW145.16 g/mol
LogP2.21
Rot. Bonds

About (3aE,5Z,7Z)-9H-cycloocta[d]triazole

(3aE,5Z,7Z)-9H-cycloocta[d]triazole (PubChem CID 175014787) has the molecular formula C8H7N3 and a molecular weight of 145.16 g/mol. Its IUPAC name is (3aE,5Z,7Z)-9H-cycloocta[d]triazole.

Molecular Properties

Compound Name(3aE,5Z,7Z)-9H-cycloocta[d]triazole
PubChem CID175014787
Molecular FormulaC8H7N3
Molecular Weight145.16 g/mol
Exact Mass145.06
IUPAC Name(3aE,5Z,7Z)-9H-cycloocta[d]triazole
SMILESC1=C\C=C2\N=NN=C2C\C=C/1
InChIInChI=1S/C8H7N3/c1-2-4-6-8-7(5-3-1)9-11-10-8/h1-5H,6H2/b3-1-,4-2-,7-5+
InChIKeyVTWUBNDMTNXIBQ-WMEORZAOSA-N
XLogP2.21
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aE,5Z,7Z)-9H-cycloocta[d]triazole?
The IUPAC name of (3aE,5Z,7Z)-9H-cycloocta[d]triazole (CID 175014787) is (3aE,5Z,7Z)-9H-cycloocta[d]triazole.
What is the SMILES notation for (3aE,5Z,7Z)-9H-cycloocta[d]triazole?
The canonical SMILES for (3aE,5Z,7Z)-9H-cycloocta[d]triazole is C1=C\C=C2\N=NN=C2C\C=C/1.
What is the InChIKey of (3aE,5Z,7Z)-9H-cycloocta[d]triazole?
The InChIKey is VTWUBNDMTNXIBQ-WMEORZAOSA-N. The full InChI is InChI=1S/C8H7N3/c1-2-4-6-8-7(5-3-1)9-11-10-8/h1-5H,6H2/b3-1-,4-2-,7-5+.
What are the key properties of (3aE,5Z,7Z)-9H-cycloocta[d]triazole?
(3aE,5Z,7Z)-9H-cycloocta[d]triazole has a molecular weight of 145.16 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aE,5Z,7Z)-9H-cycloocta[d]triazole is sourced from PubChem (CID 175014787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).