5-(4-fluorophenyl)-N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide

C23H20FN5O2S2 — CID 24554183

IUPAC5-(4-fluorophenyl)-N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)c2ccc(-c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C23H20FN5O2S2/c1-14-2-4-16(5-3-14)21-26-28-23(32)29(21)13-12-20(30)25-27-22(31)19-11-10-18(33-19)15-6-8-17(24)9-7-15/h2-11H,12-13H2,1H3,(H,25,30)(H,27,31)(H,28,32)
InChIKeyKAHVWRAJHCNHFK-UHFFFAOYSA-N
MW481.58 g/mol
LogP4.64
Rot. Bonds6

About 5-(4-fluorophenyl)-N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide

5-(4-fluorophenyl)-N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide (PubChem CID 24554183) has the molecular formula C23H20FN5O2S2 and a molecular weight of 481.58 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide
PubChem CID24554183
Molecular FormulaC23H20FN5O2S2
Molecular Weight481.58 g/mol
Exact Mass481.10
IUPAC Name5-(4-fluorophenyl)-N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)c2ccc(-c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C23H20FN5O2S2/c1-14-2-4-16(5-3-14)21-26-28-23(32)29(21)13-12-20(30)25-27-22(31)19-11-10-18(33-19)15-6-8-17(24)9-7-15/h2-11H,12-13H2,1H3,(H,25,30)(H,27,31)(H,28,32)
InChIKeyKAHVWRAJHCNHFK-UHFFFAOYSA-N
XLogP4.64
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-fluorophenyl)-N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide
CID 24554181
N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
CID 51274661
2-fluoro-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
CID 34263991
N'-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanehydrazide
CID 26121509
1-(4-fluorophenyl)-2,5-dimethyl-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]pyrrole-3-carbohydrazide
CID 24540790
N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
CID 51274662
N-[(4-fluorophenyl)methyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46474475
N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 60515016
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-4-ylpropanamide
CID 27700297
5-(4-fluorophenyl)-N'-[2-(4-methylphenyl)-2-oxoacetyl]thiophene-2-carbohydrazide
CID 37214158
5-(4-fluorophenyl)-N'-(3-methylbutanoyl)thiophene-2-carbohydrazide
CID 9140377
N-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 7614554

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide?
The IUPAC name of 5-(4-fluorophenyl)-N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide (CID 24554183) is 5-(4-fluorophenyl)-N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide.
What is the SMILES notation for 5-(4-fluorophenyl)-N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide?
The canonical SMILES for 5-(4-fluorophenyl)-N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)c2ccc(-c3ccc(F)cc3)s2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide?
The InChIKey is KAHVWRAJHCNHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2S2/c1-14-2-4-16(5-3-14)21-26-28-23(32)29(21)13-12-20(30)25-27-22(31)19-11-10-18(33-19)15-6-8-17(24)9-7-15/h2-11H,12-13H2,1H3,(H,25,30)(H,27,31)(H,28,32).
What are the key properties of 5-(4-fluorophenyl)-N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide?
5-(4-fluorophenyl)-N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide has a molecular weight of 481.58 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 24554183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).