4-[4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]morpholine

C19H17BrN6O — CID 141342534

IUPAC4-[4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]morpholine
SMILESBrc1ccc2[nH]nc(-c3cn(-c4ccc(N5CCOCC5)cc4)nn3)c2c1
InChIInChI=1S/C19H17BrN6O/c20-13-1-6-17-16(11-13)19(23-21-17)18-12-26(24-22-18)15-4-2-14(3-5-15)25-7-9-27-10-8-25/h1-6,11-12H,7-10H2,(H,21,23)
InChIKeyNRDTVTURTLTJPL-UHFFFAOYSA-N
MW425.29 g/mol
LogP3.41
Rot. Bonds3

About 4-[4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]morpholine

4-[4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]morpholine (PubChem CID 141342534) has the molecular formula C19H17BrN6O and a molecular weight of 425.29 g/mol. Its IUPAC name is 4-[4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]morpholine
PubChem CID141342534
Molecular FormulaC19H17BrN6O
Molecular Weight425.29 g/mol
Exact Mass424.06
IUPAC Name4-[4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]morpholine
SMILESBrc1ccc2[nH]nc(-c3cn(-c4ccc(N5CCOCC5)cc4)nn3)c2c1
InChIInChI=1S/C19H17BrN6O/c20-13-1-6-17-16(11-13)19(23-21-17)18-12-26(24-22-18)15-4-2-14(3-5-15)25-7-9-27-10-8-25/h1-6,11-12H,7-10H2,(H,21,23)
InChIKeyNRDTVTURTLTJPL-UHFFFAOYSA-N
XLogP3.41
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 53.41
H-Bond Donors ≤ 51
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

4-[5-(1H-indazol-3-yl)-3-pyridinyl]morpholine
CID 137646685
4-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]morpholine
CID 127034165
4-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2,2-dimethylmorpholine
CID 57405855
5-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-oxa-5-azaspiro[3.5]nonane
CID 57406019
4-[[4-[4-[6-(trifluoromethyl)-1H-indazol-3-yl]triazol-1-yl]phenyl]methyl]morpholine
CID 68061082
5-Bromo-7-fluoro-1-(oxan-2-yl)-3-(1-pyridin-4-yltriazol-4-yl)indazole
CID 170648886
5-Bromo-6-fluoro-1-(oxan-2-yl)-3-(1-pyridin-4-yltriazol-4-yl)indazole
CID 170649133
(E)-2-[5-[4-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-N-(1-methoxyethenyl)but-2-en-1-imine
CID 173823690
US12319671, Example 2.1
CID 155381453
2-(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N-(1H-indazol-5-yl)acetamide
CID 44773466
5-bromo-3-{1-[4-(morpholin-4-ylcarbonyl)phenyl]-1H-1,2,3-triazol-4-yl}-1H-indazole
CID 57404658
N-[[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-morpholin-4-ylacetamide
CID 57406188

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]morpholine?
The IUPAC name of 4-[4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]morpholine (CID 141342534) is 4-[4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]morpholine?
The canonical SMILES for 4-[4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]morpholine is Brc1ccc2[nH]nc(-c3cn(-c4ccc(N5CCOCC5)cc4)nn3)c2c1.
What is the InChIKey of 4-[4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]morpholine?
The InChIKey is NRDTVTURTLTJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN6O/c20-13-1-6-17-16(11-13)19(23-21-17)18-12-26(24-22-18)15-4-2-14(3-5-15)25-7-9-27-10-8-25/h1-6,11-12H,7-10H2,(H,21,23).
What are the key properties of 4-[4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]morpholine?
4-[4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]morpholine has a molecular weight of 425.29 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]morpholine is sourced from PubChem (CID 141342534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).