3-chloro-4-fluoro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide

C11H6ClFN4OS — CID 1245597

IUPAC3-chloro-4-fluoro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nn1cnnc1)c1sc2cccc(F)c2c1Cl
InChIInChI=1S/C11H6ClFN4OS/c12-9-8-6(13)2-1-3-7(8)19-10(9)11(18)16-17-4-14-15-5-17/h1-5H,(H,16,18)
InChIKeyYAOFYJHFMSNOFA-UHFFFAOYSA-N
MW296.71 g/mol
LogP2.67
Rot. Bonds2

About 3-chloro-4-fluoro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide

3-chloro-4-fluoro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide (PubChem CID 1245597) has the molecular formula C11H6ClFN4OS and a molecular weight of 296.71 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide
PubChem CID1245597
Molecular FormulaC11H6ClFN4OS
Molecular Weight296.71 g/mol
Exact Mass295.99
IUPAC Name3-chloro-4-fluoro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nn1cnnc1)c1sc2cccc(F)c2c1Cl
InChIInChI=1S/C11H6ClFN4OS/c12-9-8-6(13)2-1-3-7(8)19-10(9)11(18)16-17-4-14-15-5-17/h1-5H,(H,16,18)
InChIKeyYAOFYJHFMSNOFA-UHFFFAOYSA-N
XLogP2.67
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4-fluoro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide (CID 1245597) is 3-chloro-4-fluoro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4-fluoro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide is O=C(Nn1cnnc1)c1sc2cccc(F)c2c1Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is YAOFYJHFMSNOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClFN4OS/c12-9-8-6(13)2-1-3-7(8)19-10(9)11(18)16-17-4-14-15-5-17/h1-5H,(H,16,18).
What are the key properties of 3-chloro-4-fluoro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide?
3-chloro-4-fluoro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 296.71 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1245597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).