2H-benzotriazole

C6H5N3 — CID 7220

IUPAC2H-benzotriazole
SMILESc1ccc2n[nH]nc2c1
InChIInChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
InChIKeyQRUDEWIWKLJBPS-UHFFFAOYSA-N
MW119.13 g/mol
LogP0.96
Rot. Bonds

About 2H-benzotriazole

2H-benzotriazole (PubChem CID 7220) has the molecular formula C6H5N3 and a molecular weight of 119.13 g/mol. Its IUPAC name is 2H-benzotriazole.

Molecular Properties

Compound Name2H-benzotriazole
PubChem CID7220
Molecular FormulaC6H5N3
Molecular Weight119.13 g/mol
Exact Mass119.05
IUPAC Name2H-benzotriazole
SMILESc1ccc2n[nH]nc2c1
InChIInChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
InChIKeyQRUDEWIWKLJBPS-UHFFFAOYSA-N
XLogP0.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.13
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole?
The IUPAC name of 2H-benzotriazole (CID 7220) is 2H-benzotriazole.
What is the SMILES notation for 2H-benzotriazole?
The canonical SMILES for 2H-benzotriazole is c1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazole?
The InChIKey is QRUDEWIWKLJBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9).
What are the key properties of 2H-benzotriazole?
2H-benzotriazole has a molecular weight of 119.13 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole is sourced from PubChem (CID 7220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).