1,2,3a,7a-tetrahydrobenzotriazol-3-ide

C6H8N3- — CID 58434861

IUPAC1,2,3a,7a-tetrahydrobenzotriazol-3-ide
SMILESC1=CC2[N-]NNC2C=C1
InChIInChI=1S/C6H8N3/c1-2-4-6-5(3-1)7-9-8-6/h1-7,9H/q-1
InChIKeyVFEAFHIGLDJPHJ-UHFFFAOYSA-N
MW122.15 g/mol
LogP0.25
Rot. Bonds

About 1,2,3a,7a-tetrahydrobenzotriazol-3-ide

1,2,3a,7a-tetrahydrobenzotriazol-3-ide (PubChem CID 58434861) has the molecular formula C6H8N3- and a molecular weight of 122.15 g/mol. Its IUPAC name is 1,2,3a,7a-tetrahydrobenzotriazol-3-ide.

Molecular Properties

Compound Name1,2,3a,7a-tetrahydrobenzotriazol-3-ide
PubChem CID58434861
Molecular FormulaC6H8N3-
Molecular Weight122.15 g/mol
Exact Mass122.07
IUPAC Name1,2,3a,7a-tetrahydrobenzotriazol-3-ide
SMILESC1=CC2[N-]NNC2C=C1
InChIInChI=1S/C6H8N3/c1-2-4-6-5(3-1)7-9-8-6/h1-7,9H/q-1
InChIKeyVFEAFHIGLDJPHJ-UHFFFAOYSA-N
XLogP0.25
TPSA38.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.15
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Indazole, tetrahydro-
CID 17799104
Tetrahydrobenzotriazole
CID 21939361
(4-Fluorocyclohexa-2,4-dien-1-yl)hydrazine
CID 70318660
(2-Fluorocyclohexa-2,4-dien-1-yl)hydrazine
CID 163845779
Tetrahydro[1,2,3]triazolo-[1,5-a]pyridine
CID 129798454
Benzotriazol-d6
CID 169408722
Cyclopenta-2,4-dien-1-ylhydrazine
CID 15254470
2,3,3a,4-Tetrahydro-1,2,3-benzothiadiazole
CID 19815256
Cyclohexa-2,4-dien-1-ylhydrazine
CID 21613300
2,3,3a,7a-tetrahydro-1H-benzotriazole
CID 21939453
2,3,3a,7a-Tetrahydro-1,2,3-benzothiadiazole
CID 54152517
3a,7a-dihydro-1H-benzotriazole
CID 58722971

Frequently Asked Questions

What is the IUPAC name of 1,2,3a,7a-tetrahydrobenzotriazol-3-ide?
The IUPAC name of 1,2,3a,7a-tetrahydrobenzotriazol-3-ide (CID 58434861) is 1,2,3a,7a-tetrahydrobenzotriazol-3-ide.
What is the SMILES notation for 1,2,3a,7a-tetrahydrobenzotriazol-3-ide?
The canonical SMILES for 1,2,3a,7a-tetrahydrobenzotriazol-3-ide is C1=CC2[N-]NNC2C=C1.
What is the InChIKey of 1,2,3a,7a-tetrahydrobenzotriazol-3-ide?
The InChIKey is VFEAFHIGLDJPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N3/c1-2-4-6-5(3-1)7-9-8-6/h1-7,9H/q-1.
What are the key properties of 1,2,3a,7a-tetrahydrobenzotriazol-3-ide?
1,2,3a,7a-tetrahydrobenzotriazol-3-ide has a molecular weight of 122.15 g/mol, XLogP of 0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3a,7a-tetrahydrobenzotriazol-3-ide is sourced from PubChem (CID 58434861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).