1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C21H15FN8OS2 — CID 55609183

IUPAC1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCSc1nnnn1-c1cccc(NC(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C21H15FN8OS2/c1-32-21-25-27-28-30(21)16-5-2-4-14(12-16)23-20(31)18-24-19(17-6-3-11-33-17)29(26-18)15-9-7-13(22)8-10-15/h2-12H,1H3,(H,23,31)
InChIKeyDWIZXKZQNUSSBI-UHFFFAOYSA-N
MW478.54 g/mol
LogP4.08
Rot. Bonds6

About 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 55609183) has the molecular formula C21H15FN8OS2 and a molecular weight of 478.54 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID55609183
Molecular FormulaC21H15FN8OS2
Molecular Weight478.54 g/mol
Exact Mass478.08
IUPAC Name1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCSc1nnnn1-c1cccc(NC(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C21H15FN8OS2/c1-32-21-25-27-28-30(21)16-5-2-4-14(12-16)23-20(31)18-24-19(17-6-3-11-33-17)29(26-18)15-9-7-13(22)8-10-15/h2-12H,1H3,(H,23,31)
InChIKeyDWIZXKZQNUSSBI-UHFFFAOYSA-N
XLogP4.08
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[1-(3-acetamidophenyl)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46467801
1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 55609101
N-(4-ethylsulfonylphenyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 30901784
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55506834
1-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 17489181
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]pyridine-4-carboxamide
CID 51078036
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55516098
N-(2-fluorophenyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 41466857
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-thiophen-2-ylpropanamide
CID 38682016
4-fluoro-2-iodo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 55966320
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679670
N-[4-(3-amino-3-oxopropoxy)phenyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 55609183) is 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is CSc1nnnn1-c1cccc(NC(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)c1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is DWIZXKZQNUSSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN8OS2/c1-32-21-25-27-28-30(21)16-5-2-4-14(12-16)23-20(31)18-24-19(17-6-3-11-33-17)29(26-18)15-9-7-13(22)8-10-15/h2-12H,1H3,(H,23,31).
What are the key properties of 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 478.54 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 55609183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).