(2-aminophenyl)-[1-(3-phenoxyphenyl)triazol-4-yl]methanone

C21H16N4O2 — CID 71681845

IUPAC(2-aminophenyl)-[1-(3-phenoxyphenyl)triazol-4-yl]methanone
SMILESNc1ccccc1C(=O)c1cn(-c2cccc(Oc3ccccc3)c2)nn1
InChIInChI=1S/C21H16N4O2/c22-19-12-5-4-11-18(19)21(26)20-14-25(24-23-20)15-7-6-10-17(13-15)27-16-8-2-1-3-9-16/h1-14H,22H2
InChIKeyXCAPCSTYYUONFZ-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.87
Rot. Bonds5

About (2-aminophenyl)-[1-(3-phenoxyphenyl)triazol-4-yl]methanone

(2-aminophenyl)-[1-(3-phenoxyphenyl)triazol-4-yl]methanone (PubChem CID 71681845) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is (2-aminophenyl)-[1-(3-phenoxyphenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name(2-aminophenyl)-[1-(3-phenoxyphenyl)triazol-4-yl]methanone
PubChem CID71681845
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Name(2-aminophenyl)-[1-(3-phenoxyphenyl)triazol-4-yl]methanone
SMILESNc1ccccc1C(=O)c1cn(-c2cccc(Oc3ccccc3)c2)nn1
InChIInChI=1S/C21H16N4O2/c22-19-12-5-4-11-18(19)21(26)20-14-25(24-23-20)15-7-6-10-17(13-15)27-16-8-2-1-3-9-16/h1-14H,22H2
InChIKeyXCAPCSTYYUONFZ-UHFFFAOYSA-N
XLogP3.87
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-[1-(3-phenoxyphenyl)triazol-4-yl]methanone?
The IUPAC name of (2-aminophenyl)-[1-(3-phenoxyphenyl)triazol-4-yl]methanone (CID 71681845) is (2-aminophenyl)-[1-(3-phenoxyphenyl)triazol-4-yl]methanone.
What is the SMILES notation for (2-aminophenyl)-[1-(3-phenoxyphenyl)triazol-4-yl]methanone?
The canonical SMILES for (2-aminophenyl)-[1-(3-phenoxyphenyl)triazol-4-yl]methanone is Nc1ccccc1C(=O)c1cn(-c2cccc(Oc3ccccc3)c2)nn1.
What is the InChIKey of (2-aminophenyl)-[1-(3-phenoxyphenyl)triazol-4-yl]methanone?
The InChIKey is XCAPCSTYYUONFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c22-19-12-5-4-11-18(19)21(26)20-14-25(24-23-20)15-7-6-10-17(13-15)27-16-8-2-1-3-9-16/h1-14H,22H2.
What are the key properties of (2-aminophenyl)-[1-(3-phenoxyphenyl)triazol-4-yl]methanone?
(2-aminophenyl)-[1-(3-phenoxyphenyl)triazol-4-yl]methanone has a molecular weight of 356.39 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-[1-(3-phenoxyphenyl)triazol-4-yl]methanone is sourced from PubChem (CID 71681845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).