4,6,7-tribromo-2H-benzotriazol-5-amine

C6H3Br3N4 — CID 102043777

IUPAC4,6,7-tribromo-2H-benzotriazol-5-amine
SMILESNc1c(Br)c(Br)c2n[nH]nc2c1Br
InChIInChI=1S/C6H3Br3N4/c7-1-2(8)5-6(12-13-11-5)3(9)4(1)10/h10H2,(H,11,12,13)
InChIKeySQICQWQYZZLTLX-UHFFFAOYSA-N
MW370.83 g/mol
LogP2.83
Rot. Bonds

About 4,6,7-tribromo-2H-benzotriazol-5-amine

4,6,7-tribromo-2H-benzotriazol-5-amine (PubChem CID 102043777) has the molecular formula C6H3Br3N4 and a molecular weight of 370.83 g/mol. Its IUPAC name is 4,6,7-tribromo-2H-benzotriazol-5-amine.

Molecular Properties

Compound Name4,6,7-tribromo-2H-benzotriazol-5-amine
PubChem CID102043777
Molecular FormulaC6H3Br3N4
Molecular Weight370.83 g/mol
Exact Mass367.79
IUPAC Name4,6,7-tribromo-2H-benzotriazol-5-amine
SMILESNc1c(Br)c(Br)c2n[nH]nc2c1Br
InChIInChI=1S/C6H3Br3N4/c7-1-2(8)5-6(12-13-11-5)3(9)4(1)10/h10H2,(H,11,12,13)
InChIKeySQICQWQYZZLTLX-UHFFFAOYSA-N
XLogP2.83
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.83
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6,7-tribromo-2H-benzotriazol-5-amine?
The IUPAC name of 4,6,7-tribromo-2H-benzotriazol-5-amine (CID 102043777) is 4,6,7-tribromo-2H-benzotriazol-5-amine.
What is the SMILES notation for 4,6,7-tribromo-2H-benzotriazol-5-amine?
The canonical SMILES for 4,6,7-tribromo-2H-benzotriazol-5-amine is Nc1c(Br)c(Br)c2n[nH]nc2c1Br.
What is the InChIKey of 4,6,7-tribromo-2H-benzotriazol-5-amine?
The InChIKey is SQICQWQYZZLTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Br3N4/c7-1-2(8)5-6(12-13-11-5)3(9)4(1)10/h10H2,(H,11,12,13).
What are the key properties of 4,6,7-tribromo-2H-benzotriazol-5-amine?
4,6,7-tribromo-2H-benzotriazol-5-amine has a molecular weight of 370.83 g/mol, XLogP of 2.83, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7-tribromo-2H-benzotriazol-5-amine is sourced from PubChem (CID 102043777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).