benzotriazole-1,4-diamine

C6H7N5 — CID 68795679

IUPACbenzotriazole-1,4-diamine
SMILESNc1cccc2c1nnn2N
InChIInChI=1S/C6H7N5/c7-4-2-1-3-5-6(4)9-10-11(5)8/h1-3H,7-8H2
InChIKeyBKPYMZQCKLQYGL-UHFFFAOYSA-N
MW149.16 g/mol
LogP-0.27
Rot. Bonds

About benzotriazole-1,4-diamine

benzotriazole-1,4-diamine (PubChem CID 68795679) has the molecular formula C6H7N5 and a molecular weight of 149.16 g/mol. Its IUPAC name is benzotriazole-1,4-diamine.

Molecular Properties

Compound Namebenzotriazole-1,4-diamine
PubChem CID68795679
Molecular FormulaC6H7N5
Molecular Weight149.16 g/mol
Exact Mass149.07
IUPAC Namebenzotriazole-1,4-diamine
SMILESNc1cccc2c1nnn2N
InChIInChI=1S/C6H7N5/c7-4-2-1-3-5-6(4)9-10-11(5)8/h1-3H,7-8H2
InChIKeyBKPYMZQCKLQYGL-UHFFFAOYSA-N
XLogP-0.27
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.16
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazole-1,4-diamine?
The IUPAC name of benzotriazole-1,4-diamine (CID 68795679) is benzotriazole-1,4-diamine.
What is the SMILES notation for benzotriazole-1,4-diamine?
The canonical SMILES for benzotriazole-1,4-diamine is Nc1cccc2c1nnn2N.
What is the InChIKey of benzotriazole-1,4-diamine?
The InChIKey is BKPYMZQCKLQYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5/c7-4-2-1-3-5-6(4)9-10-11(5)8/h1-3H,7-8H2.
What are the key properties of benzotriazole-1,4-diamine?
benzotriazole-1,4-diamine has a molecular weight of 149.16 g/mol, XLogP of -0.27, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazole-1,4-diamine is sourced from PubChem (CID 68795679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).