6-chloro-2-phenylbenzotriazol-5-amine

C12H9ClN4 — CID 736374

IUPAC6-chloro-2-phenylbenzotriazol-5-amine
SMILESNc1cc2nn(-c3ccccc3)nc2cc1Cl
InChIInChI=1S/C12H9ClN4/c13-9-6-11-12(7-10(9)14)16-17(15-11)8-4-2-1-3-5-8/h1-7H,14H2
InChIKeyVQJOWEVCMNYOEK-UHFFFAOYSA-N
MW244.69 g/mol
LogP2.66
Rot. Bonds1

About 6-chloro-2-phenylbenzotriazol-5-amine

6-chloro-2-phenylbenzotriazol-5-amine (PubChem CID 736374) has the molecular formula C12H9ClN4 and a molecular weight of 244.69 g/mol. Its IUPAC name is 6-chloro-2-phenylbenzotriazol-5-amine.

Molecular Properties

Compound Name6-chloro-2-phenylbenzotriazol-5-amine
PubChem CID736374
Molecular FormulaC12H9ClN4
Molecular Weight244.69 g/mol
Exact Mass244.05
IUPAC Name6-chloro-2-phenylbenzotriazol-5-amine
SMILESNc1cc2nn(-c3ccccc3)nc2cc1Cl
InChIInChI=1S/C12H9ClN4/c13-9-6-11-12(7-10(9)14)16-17(15-11)8-4-2-1-3-5-8/h1-7H,14H2
InChIKeyVQJOWEVCMNYOEK-UHFFFAOYSA-N
XLogP2.66
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-phenylbenzotriazol-5-amine?
The IUPAC name of 6-chloro-2-phenylbenzotriazol-5-amine (CID 736374) is 6-chloro-2-phenylbenzotriazol-5-amine.
What is the SMILES notation for 6-chloro-2-phenylbenzotriazol-5-amine?
The canonical SMILES for 6-chloro-2-phenylbenzotriazol-5-amine is Nc1cc2nn(-c3ccccc3)nc2cc1Cl.
What is the InChIKey of 6-chloro-2-phenylbenzotriazol-5-amine?
The InChIKey is VQJOWEVCMNYOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4/c13-9-6-11-12(7-10(9)14)16-17(15-11)8-4-2-1-3-5-8/h1-7H,14H2.
What are the key properties of 6-chloro-2-phenylbenzotriazol-5-amine?
6-chloro-2-phenylbenzotriazol-5-amine has a molecular weight of 244.69 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-phenylbenzotriazol-5-amine is sourced from PubChem (CID 736374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).