1,2,3,4,4a,7,8,8a-octahydro-1,2,3-benzotriazine

C7H13N3 — CID 141427119

IUPAC1,2,3,4,4a,7,8,8a-octahydro-1,2,3-benzotriazine
SMILESC1=CC2CNNNC2CC1
InChIInChI=1S/C7H13N3/c1-2-4-7-6(3-1)5-8-10-9-7/h1,3,6-10H,2,4-5H2
InChIKeyHLVZXPZQQNJSBH-UHFFFAOYSA-N
MW139.20 g/mol
LogP-0.07
Rot. Bonds

About 1,2,3,4,4a,7,8,8a-octahydro-1,2,3-benzotriazine

1,2,3,4,4a,7,8,8a-octahydro-1,2,3-benzotriazine (PubChem CID 141427119) has the molecular formula C7H13N3 and a molecular weight of 139.20 g/mol. Its IUPAC name is 1,2,3,4,4a,7,8,8a-octahydro-1,2,3-benzotriazine.

Molecular Properties

Compound Name1,2,3,4,4a,7,8,8a-octahydro-1,2,3-benzotriazine
PubChem CID141427119
Molecular FormulaC7H13N3
Molecular Weight139.20 g/mol
Exact Mass139.11
IUPAC Name1,2,3,4,4a,7,8,8a-octahydro-1,2,3-benzotriazine
SMILESC1=CC2CNNNC2CC1
InChIInChI=1S/C7H13N3/c1-2-4-7-6(3-1)5-8-10-9-7/h1,3,6-10H,2,4-5H2
InChIKeyHLVZXPZQQNJSBH-UHFFFAOYSA-N
XLogP-0.07
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[c]pyridazine
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1,2,3,4,4a,5,8,8a-Octahydrocinnoline
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1,2,3,4,4a,5,6,8a-Octahydrocinnoline
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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,7,8,8a-octahydro-1,2,3-benzotriazine?
The IUPAC name of 1,2,3,4,4a,7,8,8a-octahydro-1,2,3-benzotriazine (CID 141427119) is 1,2,3,4,4a,7,8,8a-octahydro-1,2,3-benzotriazine.
What is the SMILES notation for 1,2,3,4,4a,7,8,8a-octahydro-1,2,3-benzotriazine?
The canonical SMILES for 1,2,3,4,4a,7,8,8a-octahydro-1,2,3-benzotriazine is C1=CC2CNNNC2CC1.
What is the InChIKey of 1,2,3,4,4a,7,8,8a-octahydro-1,2,3-benzotriazine?
The InChIKey is HLVZXPZQQNJSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3/c1-2-4-7-6(3-1)5-8-10-9-7/h1,3,6-10H,2,4-5H2.
What are the key properties of 1,2,3,4,4a,7,8,8a-octahydro-1,2,3-benzotriazine?
1,2,3,4,4a,7,8,8a-octahydro-1,2,3-benzotriazine has a molecular weight of 139.20 g/mol, XLogP of -0.07, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,7,8,8a-octahydro-1,2,3-benzotriazine is sourced from PubChem (CID 141427119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).