3-amino-6-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-benzothiophene-2-carboxamide

C13H12BrN5OS — CID 114907911

IUPAC3-amino-6-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCn1cnnc1CNC(=O)c1sc2cc(Br)ccc2c1N
InChIInChI=1S/C13H12BrN5OS/c1-19-6-17-18-10(19)5-16-13(20)12-11(15)8-3-2-7(14)4-9(8)21-12/h2-4,6H,5,15H2,1H3,(H,16,20)
InChIKeyJMBIZPPWUQNCEB-UHFFFAOYSA-N
MW366.24 g/mol
LogP2.30
Rot. Bonds3

About 3-amino-6-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-benzothiophene-2-carboxamide

3-amino-6-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 114907911) has the molecular formula C13H12BrN5OS and a molecular weight of 366.24 g/mol. Its IUPAC name is 3-amino-6-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID114907911
Molecular FormulaC13H12BrN5OS
Molecular Weight366.24 g/mol
Exact Mass364.99
IUPAC Name3-amino-6-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCn1cnnc1CNC(=O)c1sc2cc(Br)ccc2c1N
InChIInChI=1S/C13H12BrN5OS/c1-19-6-17-18-10(19)5-16-13(20)12-11(15)8-3-2-7(14)4-9(8)21-12/h2-4,6H,5,15H2,1H3,(H,16,20)
InChIKeyJMBIZPPWUQNCEB-UHFFFAOYSA-N
XLogP2.30
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 47158502
3-amino-6-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 106410197
3-amino-6-bromo-N-[2-(methylsulfamoyl)ethyl]-1-benzothiophene-2-carboxamide
CID 106342970
3-amino-6-bromo-N-(3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114907732
3-amino-6-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114908078
3-amino-6-bromo-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide
CID 114907967
3-amino-6-bromo-N-pent-4-en-2-yl-1-benzothiophene-2-carboxamide
CID 114908101
3-amino-6-bromo-N-[3-(ethylamino)-3-oxopropyl]-1-benzothiophene-2-carboxamide
CID 114908087
3-amino-6-bromo-N-(3-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide
CID 114907968
2-amino-5-hydroxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 107074730
3-amino-6-bromo-N-[2-[cyclopropyl(methyl)amino]ethyl]-1-benzothiophene-2-carboxamide
CID 114907933
3-amino-6-bromo-N-[1-(1,3-thiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 114907990

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-6-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-benzothiophene-2-carboxamide (CID 114907911) is 3-amino-6-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-6-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-6-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-benzothiophene-2-carboxamide is Cn1cnnc1CNC(=O)c1sc2cc(Br)ccc2c1N.
What is the InChIKey of 3-amino-6-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is JMBIZPPWUQNCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5OS/c1-19-6-17-18-10(19)5-16-13(20)12-11(15)8-3-2-7(14)4-9(8)21-12/h2-4,6H,5,15H2,1H3,(H,16,20).
What are the key properties of 3-amino-6-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
3-amino-6-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 366.24 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114907911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).