[1-(3-bromophenyl)-5-methyltriazol-4-yl]-(2,2,6-trimethylmorpholin-4-yl)methanone

C17H21BrN4O2 — CID 48690527

IUPAC[1-(3-bromophenyl)-5-methyltriazol-4-yl]-(2,2,6-trimethylmorpholin-4-yl)methanone
SMILESCc1c(C(=O)N2CC(C)OC(C)(C)C2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C17H21BrN4O2/c1-11-9-21(10-17(3,4)24-11)16(23)15-12(2)22(20-19-15)14-7-5-6-13(18)8-14/h5-8,11H,9-10H2,1-4H3
InChIKeyXPDTUTWPZWMITG-UHFFFAOYSA-N
MW393.29 g/mol
LogP2.98
Rot. Bonds2

About [1-(3-bromophenyl)-5-methyltriazol-4-yl]-(2,2,6-trimethylmorpholin-4-yl)methanone

[1-(3-bromophenyl)-5-methyltriazol-4-yl]-(2,2,6-trimethylmorpholin-4-yl)methanone (PubChem CID 48690527) has the molecular formula C17H21BrN4O2 and a molecular weight of 393.29 g/mol. Its IUPAC name is [1-(3-bromophenyl)-5-methyltriazol-4-yl]-(2,2,6-trimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name[1-(3-bromophenyl)-5-methyltriazol-4-yl]-(2,2,6-trimethylmorpholin-4-yl)methanone
PubChem CID48690527
Molecular FormulaC17H21BrN4O2
Molecular Weight393.29 g/mol
Exact Mass392.08
IUPAC Name[1-(3-bromophenyl)-5-methyltriazol-4-yl]-(2,2,6-trimethylmorpholin-4-yl)methanone
SMILESCc1c(C(=O)N2CC(C)OC(C)(C)C2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C17H21BrN4O2/c1-11-9-21(10-17(3,4)24-11)16(23)15-12(2)22(20-19-15)14-7-5-6-13(18)8-14/h5-8,11H,9-10H2,1-4H3
InChIKeyXPDTUTWPZWMITG-UHFFFAOYSA-N
XLogP2.98
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3-bromophenyl)-5-methyltriazol-4-yl]-(2,2,6-trimethylmorpholin-4-yl)methanone?
The IUPAC name of [1-(3-bromophenyl)-5-methyltriazol-4-yl]-(2,2,6-trimethylmorpholin-4-yl)methanone (CID 48690527) is [1-(3-bromophenyl)-5-methyltriazol-4-yl]-(2,2,6-trimethylmorpholin-4-yl)methanone.
What is the SMILES notation for [1-(3-bromophenyl)-5-methyltriazol-4-yl]-(2,2,6-trimethylmorpholin-4-yl)methanone?
The canonical SMILES for [1-(3-bromophenyl)-5-methyltriazol-4-yl]-(2,2,6-trimethylmorpholin-4-yl)methanone is Cc1c(C(=O)N2CC(C)OC(C)(C)C2)nnn1-c1cccc(Br)c1.
What is the InChIKey of [1-(3-bromophenyl)-5-methyltriazol-4-yl]-(2,2,6-trimethylmorpholin-4-yl)methanone?
The InChIKey is XPDTUTWPZWMITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O2/c1-11-9-21(10-17(3,4)24-11)16(23)15-12(2)22(20-19-15)14-7-5-6-13(18)8-14/h5-8,11H,9-10H2,1-4H3.
What are the key properties of [1-(3-bromophenyl)-5-methyltriazol-4-yl]-(2,2,6-trimethylmorpholin-4-yl)methanone?
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-(2,2,6-trimethylmorpholin-4-yl)methanone has a molecular weight of 393.29 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromophenyl)-5-methyltriazol-4-yl]-(2,2,6-trimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 48690527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).