3a,7a-dihydro-1H-benzotriazole

C6H7N3 — CID 58722971

IUPAC3a,7a-dihydro-1H-benzotriazole
SMILESC1=CC2N=NNC2C=C1
InChIInChI=1S/C6H7N3/c1-2-4-6-5(3-1)7-9-8-6/h1-6H,(H,7,8)
InChIKeyPQTHCGTUISWTHV-UHFFFAOYSA-N
MW121.14 g/mol
LogP0.82
Rot. Bonds

About 3a,7a-dihydro-1H-benzotriazole

3a,7a-dihydro-1H-benzotriazole (PubChem CID 58722971) has the molecular formula C6H7N3 and a molecular weight of 121.14 g/mol. Its IUPAC name is 3a,7a-dihydro-1H-benzotriazole.

Molecular Properties

Compound Name3a,7a-dihydro-1H-benzotriazole
PubChem CID58722971
Molecular FormulaC6H7N3
Molecular Weight121.14 g/mol
Exact Mass121.06
IUPAC Name3a,7a-dihydro-1H-benzotriazole
SMILESC1=CC2N=NNC2C=C1
InChIInChI=1S/C6H7N3/c1-2-4-6-5(3-1)7-9-8-6/h1-6H,(H,7,8)
InChIKeyPQTHCGTUISWTHV-UHFFFAOYSA-N
XLogP0.82
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3a,7a-dihydro-1H-benzotriazole?
The IUPAC name of 3a,7a-dihydro-1H-benzotriazole (CID 58722971) is 3a,7a-dihydro-1H-benzotriazole.
What is the SMILES notation for 3a,7a-dihydro-1H-benzotriazole?
The canonical SMILES for 3a,7a-dihydro-1H-benzotriazole is C1=CC2N=NNC2C=C1.
What is the InChIKey of 3a,7a-dihydro-1H-benzotriazole?
The InChIKey is PQTHCGTUISWTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3/c1-2-4-6-5(3-1)7-9-8-6/h1-6H,(H,7,8).
What are the key properties of 3a,7a-dihydro-1H-benzotriazole?
3a,7a-dihydro-1H-benzotriazole has a molecular weight of 121.14 g/mol, XLogP of 0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7a-dihydro-1H-benzotriazole is sourced from PubChem (CID 58722971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).