4-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzothiophene-2-carboxamide

C13H11FN4OS — CID 64510878

IUPAC4-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCN(Cc1ncn[nH]1)C(=O)c1cc2c(F)cccc2s1
InChIInChI=1S/C13H11FN4OS/c1-18(6-12-15-7-16-17-12)13(19)11-5-8-9(14)3-2-4-10(8)20-11/h2-5,7H,6H2,1H3,(H,15,16,17)
InChIKeySEFPYNJPMSPXFL-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.43
Rot. Bonds3

About 4-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzothiophene-2-carboxamide

4-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 64510878) has the molecular formula C13H11FN4OS and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID64510878
Molecular FormulaC13H11FN4OS
Molecular Weight290.32 g/mol
Exact Mass290.06
IUPAC Name4-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCN(Cc1ncn[nH]1)C(=O)c1cc2c(F)cccc2s1
InChIInChI=1S/C13H11FN4OS/c1-18(6-12-15-7-16-17-12)13(19)11-5-8-9(14)3-2-4-10(8)20-11/h2-5,7H,6H2,1H3,(H,15,16,17)
InChIKeySEFPYNJPMSPXFL-UHFFFAOYSA-N
XLogP2.43
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide
CID 134023621
4-fluoro-N-methyl-N-(thiophen-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 38560898
4-fluoro-N-(furan-2-ylmethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 43002952
3,4,5-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64511269
3-hydroxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512231
2,4,5-trifluoro-3-hydroxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512254
4-fluoro-N-methoxy-N-methyl-1-benzothiophene-2-carboxamide
CID 55028026
6-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]pyridine-2-carboxylic acid
CID 64519091
3-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-4-carboxamide
CID 64950914
2-(2-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64512642
4-fluoro-N-methyl-N-[2-oxo-2-(propylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 17411260
2-fluoro-N-[2-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-2-oxoethyl]benzamide
CID 64510490

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzothiophene-2-carboxamide (CID 64510878) is 4-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzothiophene-2-carboxamide is CN(Cc1ncn[nH]1)C(=O)c1cc2c(F)cccc2s1.
What is the InChIKey of 4-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is SEFPYNJPMSPXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4OS/c1-18(6-12-15-7-16-17-12)13(19)11-5-8-9(14)3-2-4-10(8)20-11/h2-5,7H,6H2,1H3,(H,15,16,17).
What are the key properties of 4-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzothiophene-2-carboxamide?
4-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 290.32 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 64510878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).