2-[[5-[(4-bromoanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide

C13H17BrN6OS — CID 25219153

IUPAC2-[[5-[(4-bromoanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
SMILESCCn1c(CNc2ccc(Br)cc2)nnc1SCC(=O)NN
InChIInChI=1S/C13H17BrN6OS/c1-2-20-11(7-16-10-5-3-9(14)4-6-10)18-19-13(20)22-8-12(21)17-15/h3-6,16H,2,7-8,15H2,1H3,(H,17,21)
InChIKeyJAGMKDCATCWNTR-UHFFFAOYSA-N
MW385.29 g/mol
LogP1.75
Rot. Bonds7

About 2-[[5-[(4-bromoanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide

2-[[5-[(4-bromoanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (PubChem CID 25219153) has the molecular formula C13H17BrN6OS and a molecular weight of 385.29 g/mol. Its IUPAC name is 2-[[5-[(4-bromoanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.

Molecular Properties

Compound Name2-[[5-[(4-bromoanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
PubChem CID25219153
Molecular FormulaC13H17BrN6OS
Molecular Weight385.29 g/mol
Exact Mass384.04
IUPAC Name2-[[5-[(4-bromoanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
SMILESCCn1c(CNc2ccc(Br)cc2)nnc1SCC(=O)NN
InChIInChI=1S/C13H17BrN6OS/c1-2-20-11(7-16-10-5-3-9(14)4-6-10)18-19-13(20)22-8-12(21)17-15/h3-6,16H,2,7-8,15H2,1H3,(H,17,21)
InChIKeyJAGMKDCATCWNTR-UHFFFAOYSA-N
XLogP1.75
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8708066
2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1132393
2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 995311
methyl 4-[[2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1207046
N-(2,6-diethylphenyl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1132406
ethyl 4-[[2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3167128
4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-ethylbenzamide
CID 62705664
2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 995307
2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3138415
N-(4-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126363019
2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1206556
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 63313228

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromoanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The IUPAC name of 2-[[5-[(4-bromoanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (CID 25219153) is 2-[[5-[(4-bromoanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.
What is the SMILES notation for 2-[[5-[(4-bromoanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The canonical SMILES for 2-[[5-[(4-bromoanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is CCn1c(CNc2ccc(Br)cc2)nnc1SCC(=O)NN.
What is the InChIKey of 2-[[5-[(4-bromoanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The InChIKey is JAGMKDCATCWNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN6OS/c1-2-20-11(7-16-10-5-3-9(14)4-6-10)18-19-13(20)22-8-12(21)17-15/h3-6,16H,2,7-8,15H2,1H3,(H,17,21).
What are the key properties of 2-[[5-[(4-bromoanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
2-[[5-[(4-bromoanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide has a molecular weight of 385.29 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-bromoanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is sourced from PubChem (CID 25219153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).