N'-[2-(4-methylanilino)acetyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide

C22H20N6O2S — CID 55505843

IUPACN'-[2-(4-methylanilino)acetyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H20N6O2S/c1-15-9-11-16(12-10-15)23-14-19(29)25-26-22(30)20-24-21(18-8-5-13-31-18)28(27-20)17-6-3-2-4-7-17/h2-13,23H,14H2,1H3,(H,25,29)(H,26,30)
InChIKeyPCPYLFRDCUFSHI-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.18
Rot. Bonds6

About N'-[2-(4-methylanilino)acetyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide

N'-[2-(4-methylanilino)acetyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide (PubChem CID 55505843) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is N'-[2-(4-methylanilino)acetyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(4-methylanilino)acetyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide
PubChem CID55505843
Molecular FormulaC22H20N6O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC NameN'-[2-(4-methylanilino)acetyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H20N6O2S/c1-15-9-11-16(12-10-15)23-14-19(29)25-26-22(30)20-24-21(18-8-5-13-31-18)28(27-20)17-6-3-2-4-7-17/h2-13,23H,14H2,1H3,(H,25,29)(H,26,30)
InChIKeyPCPYLFRDCUFSHI-UHFFFAOYSA-N
XLogP3.18
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2-ethoxyphenoxy)acetyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide
CID 55505919
methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 13411643
N-[2-(diethylamino)-2-oxoethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 48503702
N-(4-methylsulfonylphenyl)-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55504619
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 86825664
N-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 56684889
N-methoxy-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46577778
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55526538
N-[2-(ethylamino)-2-oxoethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18145886
N-[3-(dimethylsulfamoyl)phenyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 25434721
N-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 99809348
N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 102556248

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-methylanilino)acetyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide?
The IUPAC name of N'-[2-(4-methylanilino)acetyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide (CID 55505843) is N'-[2-(4-methylanilino)acetyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide.
What is the SMILES notation for N'-[2-(4-methylanilino)acetyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide?
The canonical SMILES for N'-[2-(4-methylanilino)acetyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide is Cc1ccc(NCC(=O)NNC(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of N'-[2-(4-methylanilino)acetyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide?
The InChIKey is PCPYLFRDCUFSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S/c1-15-9-11-16(12-10-15)23-14-19(29)25-26-22(30)20-24-21(18-8-5-13-31-18)28(27-20)17-6-3-2-4-7-17/h2-13,23H,14H2,1H3,(H,25,29)(H,26,30).
What are the key properties of N'-[2-(4-methylanilino)acetyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide?
N'-[2-(4-methylanilino)acetyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide has a molecular weight of 432.51 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-methylanilino)acetyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide is sourced from PubChem (CID 55505843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).