N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride

C15H19BrClN5OS — CID 119938554

IUPACN-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
SMILESCl.O=C(CC1CSCCN1)NCc1nc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C15H18BrN5OS.ClH/c16-11-3-1-10(2-4-11)15-19-13(20-21-15)8-18-14(22)7-12-9-23-6-5-17-12;/h1-4,12,17H,5-9H2,(H,18,22)(H,19,20,21);1H
InChIKeyRDLHVJJMXVEDDC-UHFFFAOYSA-N
MW432.78 g/mol
LogP2.37
Rot. Bonds5

About N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride

N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride (PubChem CID 119938554) has the molecular formula C15H19BrClN5OS and a molecular weight of 432.78 g/mol. Its IUPAC name is N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
PubChem CID119938554
Molecular FormulaC15H19BrClN5OS
Molecular Weight432.78 g/mol
Exact Mass431.02
IUPAC NameN-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
SMILESCl.O=C(CC1CSCCN1)NCc1nc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C15H18BrN5OS.ClH/c16-11-3-1-10(2-4-11)15-19-13(20-21-15)8-18-14(22)7-12-9-23-6-5-17-12;/h1-4,12,17H,5-9H2,(H,18,22)(H,19,20,21);1H
InChIKeyRDLHVJJMXVEDDC-UHFFFAOYSA-N
XLogP2.37
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.78
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride with MolForge

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Related Compounds

N-[(5-bromo-2-methylphenyl)methyl]-2-thiomorpholin-3-ylacetamide
CID 146134018
N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-4-carboxamide
CID 119315533
N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(methylamino)butanamide;hydrochloride
CID 119769685
N-[(4-methylphenyl)methyl]-2-thiomorpholin-3-ylacetamide
CID 66422601
N-(6-oxo-1H-pyridazin-3-yl)-2-thiomorpholin-3-ylacetamide
CID 116787040
N-[(2-methylpyrimidin-4-yl)methyl]-2-thiomorpholin-3-ylacetamide
CID 66422864
N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
CID 119315545
N-[1-(4-bromophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 66420296
N-(pyrimidin-4-ylmethyl)-2-thiomorpholin-3-ylacetamide
CID 114110925
N-(1,2-oxazol-5-ylmethyl)-2-thiomorpholin-3-ylacetamide
CID 106417266
N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119940336
2-thiomorpholin-3-yl-N-(thiophen-3-ylmethyl)acetamide
CID 66422898

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
The IUPAC name of N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride (CID 119938554) is N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride.
What is the SMILES notation for N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
The canonical SMILES for N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride is Cl.O=C(CC1CSCCN1)NCc1nc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
The InChIKey is RDLHVJJMXVEDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5OS.ClH/c16-11-3-1-10(2-4-11)15-19-13(20-21-15)8-18-14(22)7-12-9-23-6-5-17-12;/h1-4,12,17H,5-9H2,(H,18,22)(H,19,20,21);1H.
What are the key properties of N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride has a molecular weight of 432.78 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride is sourced from PubChem (CID 119938554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).