4,5,6,7-tetrahydro-3aH-benzotriazole

C6H9N3 — CID 138541585

IUPAC4,5,6,7-tetrahydro-3aH-benzotriazole
SMILESC1CCC2N=NN=C2C1
InChIInChI=1S/C6H9N3/c1-2-4-6-5(3-1)7-9-8-6/h5H,1-4H2
InChIKeySQLHVNPSXQYVMM-UHFFFAOYSA-N
MW123.16 g/mol
LogP1.75
Rot. Bonds

About 4,5,6,7-tetrahydro-3aH-benzotriazole

4,5,6,7-tetrahydro-3aH-benzotriazole (PubChem CID 138541585) has the molecular formula C6H9N3 and a molecular weight of 123.16 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-3aH-benzotriazole.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-3aH-benzotriazole
PubChem CID138541585
Molecular FormulaC6H9N3
Molecular Weight123.16 g/mol
Exact Mass123.08
IUPAC Name4,5,6,7-tetrahydro-3aH-benzotriazole
SMILESC1CCC2N=NN=C2C1
InChIInChI=1S/C6H9N3/c1-2-4-6-5(3-1)7-9-8-6/h5H,1-4H2
InChIKeySQLHVNPSXQYVMM-UHFFFAOYSA-N
XLogP1.75
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-3aH-benzotriazole?
The IUPAC name of 4,5,6,7-tetrahydro-3aH-benzotriazole (CID 138541585) is 4,5,6,7-tetrahydro-3aH-benzotriazole.
What is the SMILES notation for 4,5,6,7-tetrahydro-3aH-benzotriazole?
The canonical SMILES for 4,5,6,7-tetrahydro-3aH-benzotriazole is C1CCC2N=NN=C2C1.
What is the InChIKey of 4,5,6,7-tetrahydro-3aH-benzotriazole?
The InChIKey is SQLHVNPSXQYVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3/c1-2-4-6-5(3-1)7-9-8-6/h5H,1-4H2.
What are the key properties of 4,5,6,7-tetrahydro-3aH-benzotriazole?
4,5,6,7-tetrahydro-3aH-benzotriazole has a molecular weight of 123.16 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-3aH-benzotriazole is sourced from PubChem (CID 138541585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).