5-(4-fluorophenyl)-N'-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]thiophene-2-carbohydrazide

C21H16FN5O2S — CID 24619982

IUPAC5-(4-fluorophenyl)-N'-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]thiophene-2-carbohydrazide
SMILESO=C(NNC(=O)c1ccc(-c2ccc(F)cc2)s1)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C21H16FN5O2S/c22-17-7-5-15(6-8-17)18-9-10-19(30-18)21(29)26-25-20(28)16-3-1-14(2-4-16)11-27-13-23-12-24-27/h1-10,12-13H,11H2,(H,25,28)(H,26,29)
InChIKeyHVFARGWNGBRXDT-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.27
Rot. Bonds5

About 5-(4-fluorophenyl)-N'-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]thiophene-2-carbohydrazide

5-(4-fluorophenyl)-N'-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]thiophene-2-carbohydrazide (PubChem CID 24619982) has the molecular formula C21H16FN5O2S and a molecular weight of 421.46 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N'-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N'-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]thiophene-2-carbohydrazide
PubChem CID24619982
Molecular FormulaC21H16FN5O2S
Molecular Weight421.46 g/mol
Exact Mass421.10
IUPAC Name5-(4-fluorophenyl)-N'-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]thiophene-2-carbohydrazide
SMILESO=C(NNC(=O)c1ccc(-c2ccc(F)cc2)s1)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C21H16FN5O2S/c22-17-7-5-15(6-8-17)18-9-10-19(30-18)21(29)26-25-20(28)16-3-1-14(2-4-16)11-27-13-23-12-24-27/h1-10,12-13H,11H2,(H,25,28)(H,26,29)
InChIKeyHVFARGWNGBRXDT-UHFFFAOYSA-N
XLogP3.27
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.27
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

5-methyl-4-phenyl-N-4H-1,2,4-triazol-4-yl-3-thiophenecarboxamide
CID 1246306
N-[7-(4-Fluorophenyl)-5-(4-methylphenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL]thiophene-2-carboxamide
CID 135970554
5-[1-[(3-Benzyl-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide
CID 142782548
{3,5-bis[(4-fluorobenzyl)amino]-1H-1,2,4-triazol-1-yl}(thiophen-2-yl)methanone
CID 16468212
4-fluoro-N-(1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide
CID 30866378
4-fluoro-3-methyl-N-(1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide
CID 33512559
2-fluoro-4-thiophen-2-yl-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 37768024
[4-[[5-(2-Fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 39229915
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 39891054
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide
CID 39891185
2-fluoro-N'-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]benzohydrazide
CID 42064567
4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 46679806

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N'-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]thiophene-2-carbohydrazide?
The IUPAC name of 5-(4-fluorophenyl)-N'-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]thiophene-2-carbohydrazide (CID 24619982) is 5-(4-fluorophenyl)-N'-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]thiophene-2-carbohydrazide.
What is the SMILES notation for 5-(4-fluorophenyl)-N'-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]thiophene-2-carbohydrazide?
The canonical SMILES for 5-(4-fluorophenyl)-N'-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]thiophene-2-carbohydrazide is O=C(NNC(=O)c1ccc(-c2ccc(F)cc2)s1)c1ccc(Cn2cncn2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-N'-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]thiophene-2-carbohydrazide?
The InChIKey is HVFARGWNGBRXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O2S/c22-17-7-5-15(6-8-17)18-9-10-19(30-18)21(29)26-25-20(28)16-3-1-14(2-4-16)11-27-13-23-12-24-27/h1-10,12-13H,11H2,(H,25,28)(H,26,29).
What are the key properties of 5-(4-fluorophenyl)-N'-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]thiophene-2-carbohydrazide?
5-(4-fluorophenyl)-N'-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]thiophene-2-carbohydrazide has a molecular weight of 421.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N'-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 24619982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).