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

C22H18N4O2 — CID 71682010

IUPAC(2-aminophenyl)-[1-(3-phenylmethoxyphenyl)triazol-4-yl]methanone
SMILESNc1ccccc1C(=O)c1cn(-c2cccc(OCc3ccccc3)c2)nn1
InChIInChI=1S/C22H18N4O2/c23-20-12-5-4-11-19(20)22(27)21-14-26(25-24-21)17-9-6-10-18(13-17)28-15-16-7-2-1-3-8-16/h1-14H,15,23H2
InChIKeyOUDSAHHABPROFB-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.66
Rot. Bonds6

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

(2-aminophenyl)-[1-(3-phenylmethoxyphenyl)triazol-4-yl]methanone (PubChem CID 71682010) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is (2-aminophenyl)-[1-(3-phenylmethoxyphenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name(2-aminophenyl)-[1-(3-phenylmethoxyphenyl)triazol-4-yl]methanone
PubChem CID71682010
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name(2-aminophenyl)-[1-(3-phenylmethoxyphenyl)triazol-4-yl]methanone
SMILESNc1ccccc1C(=O)c1cn(-c2cccc(OCc3ccccc3)c2)nn1
InChIInChI=1S/C22H18N4O2/c23-20-12-5-4-11-19(20)22(27)21-14-26(25-24-21)17-9-6-10-18(13-17)28-15-16-7-2-1-3-8-16/h1-14H,15,23H2
InChIKeyOUDSAHHABPROFB-UHFFFAOYSA-N
XLogP3.66
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.66
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'}

Analyze (2-aminophenyl)-[1-(3-phenylmethoxyphenyl)triazol-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-(3-methoxyphenyl)-1H-tetrazol-5-yl)-1-phenylpropan-1-one
CID 46890308
(2-Methoxyphenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
CID 71681679
(2-Aminophenyl)-[1-(3-phenoxyphenyl)triazol-4-yl]methanone
CID 71681845
1-(3-methoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
CID 73426119
1-(3-ethoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
CID 73426211
2-ethoxy-N-[4-(5-phenyl-1H-1,2,3-triazol-1-yl)phenyl]benzamide
CID 3630643
4,5-Difluoro-2-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]benzamide
CID 155526511
4-ethoxy-N-{4-[5-(4-methoxyphenyl)-1H-1,2,3-triazol-1-yl]phenyl}benzamide
CID 4535219
N-[3-amino-5-[3-(dimethylamino)propoxy]phenyl]-1,3-diphenylpyrazole-4-carboxamide
CID 156904376
US9926282, Example 404
CID 123357013
1-(1-Benzyltriazol-4-yl)-2-(2-methoxyphenyl)ethanone
CID 73349464
2-[4-[(N-(1,4-dioxonaphthalen-2-yl)-3-methoxyanilino)methyl]triazol-1-yl]acetonitrile
CID 118713690

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-[1-(3-phenylmethoxyphenyl)triazol-4-yl]methanone?
The IUPAC name of (2-aminophenyl)-[1-(3-phenylmethoxyphenyl)triazol-4-yl]methanone (CID 71682010) is (2-aminophenyl)-[1-(3-phenylmethoxyphenyl)triazol-4-yl]methanone.
What is the SMILES notation for (2-aminophenyl)-[1-(3-phenylmethoxyphenyl)triazol-4-yl]methanone?
The canonical SMILES for (2-aminophenyl)-[1-(3-phenylmethoxyphenyl)triazol-4-yl]methanone is Nc1ccccc1C(=O)c1cn(-c2cccc(OCc3ccccc3)c2)nn1.
What is the InChIKey of (2-aminophenyl)-[1-(3-phenylmethoxyphenyl)triazol-4-yl]methanone?
The InChIKey is OUDSAHHABPROFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c23-20-12-5-4-11-19(20)22(27)21-14-26(25-24-21)17-9-6-10-18(13-17)28-15-16-7-2-1-3-8-16/h1-14H,15,23H2.
What are the key properties of (2-aminophenyl)-[1-(3-phenylmethoxyphenyl)triazol-4-yl]methanone?
(2-aminophenyl)-[1-(3-phenylmethoxyphenyl)triazol-4-yl]methanone has a molecular weight of 370.41 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-[1-(3-phenylmethoxyphenyl)triazol-4-yl]methanone is sourced from PubChem (CID 71682010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).