N-(3-bromophenyl)-2-[[5-[(2Z)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H16BrN7OS — CID 41177622

IUPACN-(3-bromophenyl)-2-[[5-[(2Z)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(N/N=C\C2=NCc3ccccc32)n1)Nc1cccc(Br)c1
InChIInChI=1S/C19H16BrN7OS/c20-13-5-3-6-14(8-13)23-17(28)11-29-19-24-18(26-27-19)25-22-10-16-15-7-2-1-4-12(15)9-21-16/h1-8,10H,9,11H2,(H,23,28)(H2,24,25,26,27)/b22-10-
InChIKeyFQCZCROYHVNNQB-YVNNLAQVSA-N
MW470.36 g/mol
LogP3.70
Rot. Bonds7

About N-(3-bromophenyl)-2-[[5-[(2Z)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-bromophenyl)-2-[[5-[(2Z)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41177622) has the molecular formula C19H16BrN7OS and a molecular weight of 470.36 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[[5-[(2Z)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[[5-[(2Z)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID41177622
Molecular FormulaC19H16BrN7OS
Molecular Weight470.36 g/mol
Exact Mass469.03
IUPAC NameN-(3-bromophenyl)-2-[[5-[(2Z)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(N/N=C\C2=NCc3ccccc32)n1)Nc1cccc(Br)c1
InChIInChI=1S/C19H16BrN7OS/c20-13-5-3-6-14(8-13)23-17(28)11-29-19-24-18(26-27-19)25-22-10-16-15-7-2-1-4-12(15)9-21-16/h1-8,10H,9,11H2,(H,23,28)(H2,24,25,26,27)/b22-10-
InChIKeyFQCZCROYHVNNQB-YVNNLAQVSA-N
XLogP3.70
TPSA107.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17383170
N-(3-acetamidophenyl)-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7826151
N-(3-fluorophenyl)-2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7942247
2-[[5-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 135745444
2-[[5-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]acetamide
CID 29021488
2-[[5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,3-benzothiazol-2-yl)acetamide
CID 17383166
2-[[5-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpyrazol-1-yl)ethanone
CID 28873311
2-[[5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17369023
N-(3,4-dimethylphenyl)-2-[[5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135745445
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2087888
N-(3,4-dimethoxyphenyl)-2-[[5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135995506
N-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7946738

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[[5-[(2Z)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-bromophenyl)-2-[[5-[(2Z)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41177622) is N-(3-bromophenyl)-2-[[5-[(2Z)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[[5-[(2Z)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-bromophenyl)-2-[[5-[(2Z)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1n[nH]c(N/N=C\C2=NCc3ccccc32)n1)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-2-[[5-[(2Z)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FQCZCROYHVNNQB-YVNNLAQVSA-N. The full InChI is InChI=1S/C19H16BrN7OS/c20-13-5-3-6-14(8-13)23-17(28)11-29-19-24-18(26-27-19)25-22-10-16-15-7-2-1-4-12(15)9-21-16/h1-8,10H,9,11H2,(H,23,28)(H2,24,25,26,27)/b22-10-.
What are the key properties of N-(3-bromophenyl)-2-[[5-[(2Z)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-bromophenyl)-2-[[5-[(2Z)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 470.36 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[[5-[(2Z)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41177622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).