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

C11H7ClN4OS — CID 748114

IUPAC3-chloro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nn1cnnc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C11H7ClN4OS/c12-9-7-3-1-2-4-8(7)18-10(9)11(17)15-16-5-13-14-6-16/h1-6H,(H,15,17)
InChIKeyGAHQFOCLYHLEET-UHFFFAOYSA-N
MW278.72 g/mol
LogP2.53
Rot. Bonds2

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

3-chloro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide (PubChem CID 748114) has the molecular formula C11H7ClN4OS and a molecular weight of 278.72 g/mol. Its IUPAC name is 3-chloro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide
PubChem CID748114
Molecular FormulaC11H7ClN4OS
Molecular Weight278.72 g/mol
Exact Mass278.00
IUPAC Name3-chloro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nn1cnnc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C11H7ClN4OS/c12-9-7-3-1-2-4-8(7)18-10(9)11(17)15-16-5-13-14-6-16/h1-6H,(H,15,17)
InChIKeyGAHQFOCLYHLEET-UHFFFAOYSA-N
XLogP2.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide (CID 748114) is 3-chloro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide is O=C(Nn1cnnc1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is GAHQFOCLYHLEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN4OS/c12-9-7-3-1-2-4-8(7)18-10(9)11(17)15-16-5-13-14-6-16/h1-6H,(H,15,17).
What are the key properties of 3-chloro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 278.72 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,2,4-triazol-4-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 748114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).