N'-[2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide

C22H23Cl2N5O2S — CID 24637297

IUPACN'-[2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2CC(C)C)cc1
InChIInChI=1S/C22H23Cl2N5O2S/c1-13(2)11-29-20(17-9-8-16(23)10-18(17)24)26-28-22(29)32-12-19(30)25-27-21(31)15-6-4-14(3)5-7-15/h4-10,13H,11-12H2,1-3H3,(H,25,30)(H,27,31)
InChIKeyNAELVFMVAFESJL-UHFFFAOYSA-N
MW492.43 g/mol
LogP4.77
Rot. Bonds7

About N'-[2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide

N'-[2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide (PubChem CID 24637297) has the molecular formula C22H23Cl2N5O2S and a molecular weight of 492.43 g/mol. Its IUPAC name is N'-[2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide
PubChem CID24637297
Molecular FormulaC22H23Cl2N5O2S
Molecular Weight492.43 g/mol
Exact Mass491.09
IUPAC NameN'-[2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2CC(C)C)cc1
InChIInChI=1S/C22H23Cl2N5O2S/c1-13(2)11-29-20(17-9-8-16(23)10-18(17)24)26-28-22(29)32-12-19(30)25-27-21(31)15-6-4-14(3)5-7-15/h4-10,13H,11-12H2,1-3H3,(H,25,30)(H,27,31)
InChIKeyNAELVFMVAFESJL-UHFFFAOYSA-N
XLogP4.77
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-carbamoyl-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7363263
2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 16958612
[(1R)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7725822
4-chloro-N'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 4261050
2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 1316821
(2S)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 41101706
2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 24576414
N-(5-chloro-2-methylphenyl)-2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126099212
5-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112777157
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7183707
2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 16514298
4-chloro-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 864298

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide?
The IUPAC name of N'-[2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide (CID 24637297) is N'-[2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide.
What is the SMILES notation for N'-[2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide?
The canonical SMILES for N'-[2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide is Cc1ccc(C(=O)NNC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2CC(C)C)cc1.
What is the InChIKey of N'-[2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide?
The InChIKey is NAELVFMVAFESJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5O2S/c1-13(2)11-29-20(17-9-8-16(23)10-18(17)24)26-28-22(29)32-12-19(30)25-27-21(31)15-6-4-14(3)5-7-15/h4-10,13H,11-12H2,1-3H3,(H,25,30)(H,27,31).
What are the key properties of N'-[2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide?
N'-[2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide has a molecular weight of 492.43 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide is sourced from PubChem (CID 24637297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).