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

C18H18N4O — CID 71681838

IUPAC(2-aminophenyl)-[1-(3-propan-2-ylphenyl)triazol-4-yl]methanone
SMILESCC(C)c1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1
InChIInChI=1S/C18H18N4O/c1-12(2)13-6-5-7-14(10-13)22-11-17(20-21-22)18(23)15-8-3-4-9-16(15)19/h3-12H,19H2,1-2H3
InChIKeyLGZMQEYZKUYTMM-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.20
Rot. Bonds4

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

(2-aminophenyl)-[1-(3-propan-2-ylphenyl)triazol-4-yl]methanone (PubChem CID 71681838) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is (2-aminophenyl)-[1-(3-propan-2-ylphenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name(2-aminophenyl)-[1-(3-propan-2-ylphenyl)triazol-4-yl]methanone
PubChem CID71681838
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name(2-aminophenyl)-[1-(3-propan-2-ylphenyl)triazol-4-yl]methanone
SMILESCC(C)c1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1
InChIInChI=1S/C18H18N4O/c1-12(2)13-6-5-7-14(10-13)22-11-17(20-21-22)18(23)15-8-3-4-9-16(15)19/h3-12H,19H2,1-2H3
InChIKeyLGZMQEYZKUYTMM-UHFFFAOYSA-N
XLogP3.20
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.20
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-propan-2-ylphenyl)triazol-4-yl]methanone?
The IUPAC name of (2-aminophenyl)-[1-(3-propan-2-ylphenyl)triazol-4-yl]methanone (CID 71681838) is (2-aminophenyl)-[1-(3-propan-2-ylphenyl)triazol-4-yl]methanone.
What is the SMILES notation for (2-aminophenyl)-[1-(3-propan-2-ylphenyl)triazol-4-yl]methanone?
The canonical SMILES for (2-aminophenyl)-[1-(3-propan-2-ylphenyl)triazol-4-yl]methanone is CC(C)c1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1.
What is the InChIKey of (2-aminophenyl)-[1-(3-propan-2-ylphenyl)triazol-4-yl]methanone?
The InChIKey is LGZMQEYZKUYTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-12(2)13-6-5-7-14(10-13)22-11-17(20-21-22)18(23)15-8-3-4-9-16(15)19/h3-12H,19H2,1-2H3.
What are the key properties of (2-aminophenyl)-[1-(3-propan-2-ylphenyl)triazol-4-yl]methanone?
(2-aminophenyl)-[1-(3-propan-2-ylphenyl)triazol-4-yl]methanone has a molecular weight of 306.37 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-[1-(3-propan-2-ylphenyl)triazol-4-yl]methanone is sourced from PubChem (CID 71681838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).