2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide

C13H16BrN5OS — CID 63313228

IUPAC2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
SMILESCCn1c(CN)nnc1SCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C13H16BrN5OS/c1-2-19-11(7-15)17-18-13(19)21-8-12(20)16-10-5-3-4-9(14)6-10/h3-6H,2,7-8,15H2,1H3,(H,16,20)
InChIKeyQTISZYYWRZAOKH-UHFFFAOYSA-N
MW370.28 g/mol
LogP2.25
Rot. Bonds6

About 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide

2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide (PubChem CID 63313228) has the molecular formula C13H16BrN5OS and a molecular weight of 370.28 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
PubChem CID63313228
Molecular FormulaC13H16BrN5OS
Molecular Weight370.28 g/mol
Exact Mass369.03
IUPAC Name2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
SMILESCCn1c(CN)nnc1SCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C13H16BrN5OS/c1-2-19-11(7-15)17-18-13(19)21-8-12(20)16-10-5-3-4-9(14)6-10/h3-6H,2,7-8,15H2,1H3,(H,16,20)
InChIKeyQTISZYYWRZAOKH-UHFFFAOYSA-N
XLogP2.25
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide
CID 29179237
N-(3-bromophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8723716
methyl 3-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 99946273
2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 63314050
N-(3-bromophenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3496886
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1144309
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 21013393
N-(3-bromophenyl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883783
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide
CID 40918479
N-(4-bromophenyl)-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8708066
3-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521845
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 63315183

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide?
The IUPAC name of 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide (CID 63313228) is 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide.
What is the SMILES notation for 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide?
The canonical SMILES for 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide is CCn1c(CN)nnc1SCC(=O)Nc1cccc(Br)c1.
What is the InChIKey of 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide?
The InChIKey is QTISZYYWRZAOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5OS/c1-2-19-11(7-15)17-18-13(19)21-8-12(20)16-10-5-3-4-9(14)6-10/h3-6H,2,7-8,15H2,1H3,(H,16,20).
What are the key properties of 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide?
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide has a molecular weight of 370.28 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide is sourced from PubChem (CID 63313228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).