2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

C15H18BrN5O3S — CID 4845811

IUPAC2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESNn1c(COc2cccc(Br)c2)nnc1SCC(=O)N1CCOCC1
InChIInChI=1S/C15H18BrN5O3S/c16-11-2-1-3-12(8-11)24-9-13-18-19-15(21(13)17)25-10-14(22)20-4-6-23-7-5-20/h1-3,8H,4-7,9-10,17H2
InChIKeyFZHAFPNWNMKFSX-UHFFFAOYSA-N
MW428.31 g/mol
LogP1.28
Rot. Bonds6

About 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 4845811) has the molecular formula C15H18BrN5O3S and a molecular weight of 428.31 g/mol. Its IUPAC name is 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID4845811
Molecular FormulaC15H18BrN5O3S
Molecular Weight428.31 g/mol
Exact Mass427.03
IUPAC Name2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESNn1c(COc2cccc(Br)c2)nnc1SCC(=O)N1CCOCC1
InChIInChI=1S/C15H18BrN5O3S/c16-11-2-1-3-12(8-11)24-9-13-18-19-15(21(13)17)25-10-14(22)20-4-6-23-7-5-20/h1-3,8H,4-7,9-10,17H2
InChIKeyFZHAFPNWNMKFSX-UHFFFAOYSA-N
XLogP1.28
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 4845811) is 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is Nn1c(COc2cccc(Br)c2)nnc1SCC(=O)N1CCOCC1.
What is the InChIKey of 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is FZHAFPNWNMKFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5O3S/c16-11-2-1-3-12(8-11)24-9-13-18-19-15(21(13)17)25-10-14(22)20-4-6-23-7-5-20/h1-3,8H,4-7,9-10,17H2.
What are the key properties of 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 428.31 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 4845811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).