[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone

C23H28N6O3 — CID 66929379

IUPAC[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
SMILESCC(C)(C)Oc1ccc(C(=O)n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)cc1
InChIInChI=1S/C23H28N6O3/c1-23(2,3)32-19-10-4-16(5-11-19)20(30)29-21(24)26-22(27-29)25-17-6-8-18(9-7-17)28-12-14-31-15-13-28/h4-11H,12-15H2,1-3H3,(H3,24,25,26,27)
InChIKeyKHSASCQGHQWGFP-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.31
Rot. Bonds5

About [5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone

[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone (PubChem CID 66929379) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is [5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone.

Molecular Properties

Compound Name[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
PubChem CID66929379
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
SMILESCC(C)(C)Oc1ccc(C(=O)n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)cc1
InChIInChI=1S/C23H28N6O3/c1-23(2,3)32-19-10-4-16(5-11-19)20(30)29-21(24)26-22(27-29)25-17-6-8-18(9-7-17)28-12-14-31-15-13-28/h4-11H,12-15H2,1-3H3,(H3,24,25,26,27)
InChIKeyKHSASCQGHQWGFP-UHFFFAOYSA-N
XLogP3.31
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[5-amino-3-[4-[2-(2,3-dihydro-1H-isoindol-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 66928956
[5-amino-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 66929492
1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
CID 58976897
1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
CID 58976097
4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
CID 177309965
1-[4-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone
CID 42065578
1-(2-amino-4-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
CID 71036344
ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 58976640
4-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-1H-pyridin-2-one
CID 58976962
(4-methoxyphenyl)-(4-morpholin-4-ylphenyl)methanone
CID 22731230
[5-amino-3-[3-[2-(1,3-dioxolan-2-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 66929510
[3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 66929941

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone?
The IUPAC name of [5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone (CID 66929379) is [5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone.
What is the SMILES notation for [5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone?
The canonical SMILES for [5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone is CC(C)(C)Oc1ccc(C(=O)n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)cc1.
What is the InChIKey of [5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone?
The InChIKey is KHSASCQGHQWGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-23(2,3)32-19-10-4-16(5-11-19)20(30)29-21(24)26-22(27-29)25-17-6-8-18(9-7-17)28-12-14-31-15-13-28/h4-11H,12-15H2,1-3H3,(H3,24,25,26,27).
What are the key properties of [5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone?
[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone has a molecular weight of 436.52 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone is sourced from PubChem (CID 66929379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).