N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide

C22H18FN5O2S — CID 55877724

IUPACN'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide
SMILESCc1ccc(-n2nnc(C(=O)NNC(=O)c3ccc(-c4ccc(F)cc4)s3)c2C)cc1
InChIInChI=1S/C22H18FN5O2S/c1-13-3-9-17(10-4-13)28-14(2)20(24-27-28)22(30)26-25-21(29)19-12-11-18(31-19)15-5-7-16(23)8-6-15/h3-12H,1-2H3,(H,25,29)(H,26,30)
InChIKeyZZNZRPHCHVVBJT-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.83
Rot. Bonds4

About N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide

N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide (PubChem CID 55877724) has the molecular formula C22H18FN5O2S and a molecular weight of 435.48 g/mol. Its IUPAC name is N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide
PubChem CID55877724
Molecular FormulaC22H18FN5O2S
Molecular Weight435.48 g/mol
Exact Mass435.12
IUPAC NameN'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide
SMILESCc1ccc(-n2nnc(C(=O)NNC(=O)c3ccc(-c4ccc(F)cc4)s3)c2C)cc1
InChIInChI=1S/C22H18FN5O2S/c1-13-3-9-17(10-4-13)28-14(2)20(24-27-28)22(30)26-25-21(29)19-12-11-18(31-19)15-5-7-16(23)8-6-15/h3-12H,1-2H3,(H,25,29)(H,26,30)
InChIKeyZZNZRPHCHVVBJT-UHFFFAOYSA-N
XLogP3.83
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide?
The IUPAC name of N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide (CID 55877724) is N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide.
What is the SMILES notation for N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide?
The canonical SMILES for N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide is Cc1ccc(-n2nnc(C(=O)NNC(=O)c3ccc(-c4ccc(F)cc4)s3)c2C)cc1.
What is the InChIKey of N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide?
The InChIKey is ZZNZRPHCHVVBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2S/c1-13-3-9-17(10-4-13)28-14(2)20(24-27-28)22(30)26-25-21(29)19-12-11-18(31-19)15-5-7-16(23)8-6-15/h3-12H,1-2H3,(H,25,29)(H,26,30).
What are the key properties of N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide?
N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide has a molecular weight of 435.48 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide is sourced from PubChem (CID 55877724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).