N'-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide

C22H20N6O3S2 — CID 32898959

IUPACN'-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
SMILESCOc1ccc(-n2cnnc2SCC(=O)NNC(=O)c2sc(-c3ccccc3)nc2C)cc1
InChIInChI=1S/C22H20N6O3S2/c1-14-19(33-21(24-14)15-6-4-3-5-7-15)20(30)26-25-18(29)12-32-22-27-23-13-28(22)16-8-10-17(31-2)11-9-16/h3-11,13H,12H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyNBIDOZUAKUIFNY-UHFFFAOYSA-N
MW480.58 g/mol
LogP3.26
Rot. Bonds7

About N'-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide

N'-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide (PubChem CID 32898959) has the molecular formula C22H20N6O3S2 and a molecular weight of 480.58 g/mol. Its IUPAC name is N'-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
PubChem CID32898959
Molecular FormulaC22H20N6O3S2
Molecular Weight480.58 g/mol
Exact Mass480.10
IUPAC NameN'-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
SMILESCOc1ccc(-n2cnnc2SCC(=O)NNC(=O)c2sc(-c3ccccc3)nc2C)cc1
InChIInChI=1S/C22H20N6O3S2/c1-14-19(33-21(24-14)15-6-4-3-5-7-15)20(30)26-25-18(29)12-32-22-27-23-13-28(22)16-8-10-17(31-2)11-9-16/h3-11,13H,12H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyNBIDOZUAKUIFNY-UHFFFAOYSA-N
XLogP3.26
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 31799308
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573205
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40649289
4-methyl-N'-(2-naphthalen-2-ylacetyl)-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 9418607
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 4792243
N'-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 55616426
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46537709
N-[2-(4-methoxyphenyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31922303
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112786995
N-[2-(diethylamino)-2-phenylethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46543061
4-methyl-2-phenyl-N'-[4-(tetrazol-1-yl)benzoyl]-1,3-thiazole-5-carbohydrazide
CID 29491918
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 55327177

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide?
The IUPAC name of N'-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide (CID 32898959) is N'-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide.
What is the SMILES notation for N'-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide?
The canonical SMILES for N'-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide is COc1ccc(-n2cnnc2SCC(=O)NNC(=O)c2sc(-c3ccccc3)nc2C)cc1.
What is the InChIKey of N'-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide?
The InChIKey is NBIDOZUAKUIFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S2/c1-14-19(33-21(24-14)15-6-4-3-5-7-15)20(30)26-25-18(29)12-32-22-27-23-13-28(22)16-8-10-17(31-2)11-9-16/h3-11,13H,12H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of N'-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide?
N'-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide has a molecular weight of 480.58 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide is sourced from PubChem (CID 32898959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).