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

C19H20N4O — CID 71681843

IUPAC(2-aminophenyl)-[1-(3-tert-butylphenyl)triazol-4-yl]methanone
SMILESCC(C)(C)c1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1
InChIInChI=1S/C19H20N4O/c1-19(2,3)13-7-6-8-14(11-13)23-12-17(21-22-23)18(24)15-9-4-5-10-16(15)20/h4-12H,20H2,1-3H3
InChIKeyCIAMCSCXLHGTAG-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.38
Rot. Bonds3

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

(2-aminophenyl)-[1-(3-tert-butylphenyl)triazol-4-yl]methanone (PubChem CID 71681843) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is (2-aminophenyl)-[1-(3-tert-butylphenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name(2-aminophenyl)-[1-(3-tert-butylphenyl)triazol-4-yl]methanone
PubChem CID71681843
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name(2-aminophenyl)-[1-(3-tert-butylphenyl)triazol-4-yl]methanone
SMILESCC(C)(C)c1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1
InChIInChI=1S/C19H20N4O/c1-19(2,3)13-7-6-8-14(11-13)23-12-17(21-22-23)18(24)15-9-4-5-10-16(15)20/h4-12H,20H2,1-3H3
InChIKeyCIAMCSCXLHGTAG-UHFFFAOYSA-N
XLogP3.38
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-tert-butylphenyl)triazol-4-yl]methanone?
The IUPAC name of (2-aminophenyl)-[1-(3-tert-butylphenyl)triazol-4-yl]methanone (CID 71681843) is (2-aminophenyl)-[1-(3-tert-butylphenyl)triazol-4-yl]methanone.
What is the SMILES notation for (2-aminophenyl)-[1-(3-tert-butylphenyl)triazol-4-yl]methanone?
The canonical SMILES for (2-aminophenyl)-[1-(3-tert-butylphenyl)triazol-4-yl]methanone is CC(C)(C)c1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1.
What is the InChIKey of (2-aminophenyl)-[1-(3-tert-butylphenyl)triazol-4-yl]methanone?
The InChIKey is CIAMCSCXLHGTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c1-19(2,3)13-7-6-8-14(11-13)23-12-17(21-22-23)18(24)15-9-4-5-10-16(15)20/h4-12H,20H2,1-3H3.
What are the key properties of (2-aminophenyl)-[1-(3-tert-butylphenyl)triazol-4-yl]methanone?
(2-aminophenyl)-[1-(3-tert-butylphenyl)triazol-4-yl]methanone has a molecular weight of 320.40 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-[1-(3-tert-butylphenyl)triazol-4-yl]methanone is sourced from PubChem (CID 71681843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).