4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

C19H15FN4OS — CID 46679806

IUPAC4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc(Cn2cncn2)cc1)c1cc2c(F)cccc2s1
InChIInChI=1S/C19H15FN4OS/c20-16-2-1-3-17-15(16)8-18(26-17)19(25)22-9-13-4-6-14(7-5-13)10-24-12-21-11-23-24/h1-8,11-12H,9-10H2,(H,22,25)
InChIKeyZEDSSBWJORCYHP-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.61
Rot. Bonds5

About 4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 46679806) has the molecular formula C19H15FN4OS and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID46679806
Molecular FormulaC19H15FN4OS
Molecular Weight366.42 g/mol
Exact Mass366.10
IUPAC Name4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc(Cn2cncn2)cc1)c1cc2c(F)cccc2s1
InChIInChI=1S/C19H15FN4OS/c20-16-2-1-3-17-15(16)8-18(26-17)19(25)22-9-13-4-6-14(7-5-13)10-24-12-21-11-23-24/h1-8,11-12H,9-10H2,(H,22,25)
InChIKeyZEDSSBWJORCYHP-UHFFFAOYSA-N
XLogP3.61
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 46679806) is 4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is O=C(NCc1ccc(Cn2cncn2)cc1)c1cc2c(F)cccc2s1.
What is the InChIKey of 4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZEDSSBWJORCYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4OS/c20-16-2-1-3-17-15(16)8-18(26-17)19(25)22-9-13-4-6-14(7-5-13)10-24-12-21-11-23-24/h1-8,11-12H,9-10H2,(H,22,25).
What are the key properties of 4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46679806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).