4-bromo-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide

C16H20BrN5O3S — CID 171983448

IUPAC4-bromo-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCOCCCn1c(C)nnc1SCC(=O)NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H20BrN5O3S/c1-11-18-21-16(22(11)8-3-9-25-2)26-10-14(23)19-20-15(24)12-4-6-13(17)7-5-12/h4-7H,3,8-10H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyHYAOUAUBKSOCAG-UHFFFAOYSA-N
MW442.34 g/mol
LogP1.94
Rot. Bonds8

About 4-bromo-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide

4-bromo-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (PubChem CID 171983448) has the molecular formula C16H20BrN5O3S and a molecular weight of 442.34 g/mol. Its IUPAC name is 4-bromo-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
PubChem CID171983448
Molecular FormulaC16H20BrN5O3S
Molecular Weight442.34 g/mol
Exact Mass441.05
IUPAC Name4-bromo-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCOCCCn1c(C)nnc1SCC(=O)NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H20BrN5O3S/c1-11-18-21-16(22(11)8-3-9-25-2)26-10-14(23)19-20-15(24)12-4-6-13(17)7-5-12/h4-7H,3,8-10H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyHYAOUAUBKSOCAG-UHFFFAOYSA-N
XLogP1.94
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 16502336
1-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 5164487
4-chloro-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 864298
N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide
CID 3880126
4-methoxy-N'-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 3144957
N'-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 7845119
4-chloro-N'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 4261050
N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44911935
[(1R)-1-[5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252748
N'-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide
CID 997249
N'-[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-4-bromobenzohydrazide
CID 135429269
N'-[2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 25478256

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 4-bromo-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (CID 171983448) is 4-bromo-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 4-bromo-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 4-bromo-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is COCCCn1c(C)nnc1SCC(=O)NNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The InChIKey is HYAOUAUBKSOCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5O3S/c1-11-18-21-16(22(11)8-3-9-25-2)26-10-14(23)19-20-15(24)12-4-6-13(17)7-5-12/h4-7H,3,8-10H2,1-2H3,(H,19,23)(H,20,24).
What are the key properties of 4-bromo-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
4-bromo-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide has a molecular weight of 442.34 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 171983448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).