5-(3-bromo-4-ethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine

C20H22BrN5O2 — CID 17129729

IUPAC5-(3-bromo-4-ethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine
SMILESCCOc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)n[nH]2)cc1Br
InChIInChI=1S/C20H22BrN5O2/c1-2-28-18-8-3-14(13-17(18)21)19-23-20(25-24-19)22-15-4-6-16(7-5-15)26-9-11-27-12-10-26/h3-8,13H,2,9-12H2,1H3,(H2,22,23,24,25)
InChIKeyDQCJPEWHLSYHBY-UHFFFAOYSA-N
MW444.33 g/mol
LogP4.21
Rot. Bonds6

About 5-(3-bromo-4-ethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine

5-(3-bromo-4-ethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 17129729) has the molecular formula C20H22BrN5O2 and a molecular weight of 444.33 g/mol. Its IUPAC name is 5-(3-bromo-4-ethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(3-bromo-4-ethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine
PubChem CID17129729
Molecular FormulaC20H22BrN5O2
Molecular Weight444.33 g/mol
Exact Mass443.10
IUPAC Name5-(3-bromo-4-ethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine
SMILESCCOc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)n[nH]2)cc1Br
InChIInChI=1S/C20H22BrN5O2/c1-2-28-18-8-3-14(13-17(18)21)19-23-20(25-24-19)22-15-4-6-16(7-5-15)26-9-11-27-12-10-26/h3-8,13H,2,9-12H2,1H3,(H2,22,23,24,25)
InChIKeyDQCJPEWHLSYHBY-UHFFFAOYSA-N
XLogP4.21
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(4-ethylphenyl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine
CID 17129698
N-(4-morpholin-4-ylphenyl)-5-(3-propoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 17129734
4-(3,4-diethoxyphenyl)morpholine
CID 154477521
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
5-bromo-4-N-[5-(2,3-dihydrofuran-5-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 71058230
3,4-diethoxy-N-(4-morpholin-4-ylphenyl)benzenesulfonamide
CID 9030518
N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-4-morpholin-4-ylaniline
CID 66543514
2-(2-hydroxy-2-methylpropoxy)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 67115632
4-methyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 123331778
2-ethoxy-6-morpholin-4-ylnaphthalene-1-carbaldehyde
CID 130392111
4-(1H-indol-5-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 46882411
5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(2-piperidin-4-ylethoxy)benzonitrile
CID 67115700

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-ethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(3-bromo-4-ethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine (CID 17129729) is 5-(3-bromo-4-ethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(3-bromo-4-ethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(3-bromo-4-ethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine is CCOc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)n[nH]2)cc1Br.
What is the InChIKey of 5-(3-bromo-4-ethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is DQCJPEWHLSYHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O2/c1-2-28-18-8-3-14(13-17(18)21)19-23-20(25-24-19)22-15-4-6-16(7-5-15)26-9-11-27-12-10-26/h3-8,13H,2,9-12H2,1H3,(H2,22,23,24,25).
What are the key properties of 5-(3-bromo-4-ethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine?
5-(3-bromo-4-ethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 444.33 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-ethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 17129729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).