3-bromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide

C7H5BrN4OS — CID 47283697

IUPAC3-bromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide
SMILESO=C(Nc1ncn[nH]1)c1sccc1Br
InChIInChI=1S/C7H5BrN4OS/c8-4-1-2-14-5(4)6(13)11-7-9-3-10-12-7/h1-3H,(H2,9,10,11,12,13)
InChIKeyKKRFBULBPQXLLP-UHFFFAOYSA-N
MW273.12 g/mol
LogP1.88
Rot. Bonds2

About 3-bromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide

3-bromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide (PubChem CID 47283697) has the molecular formula C7H5BrN4OS and a molecular weight of 273.12 g/mol. Its IUPAC name is 3-bromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide
PubChem CID47283697
Molecular FormulaC7H5BrN4OS
Molecular Weight273.12 g/mol
Exact Mass271.94
IUPAC Name3-bromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide
SMILESO=C(Nc1ncn[nH]1)c1sccc1Br
InChIInChI=1S/C7H5BrN4OS/c8-4-1-2-14-5(4)6(13)11-7-9-3-10-12-7/h1-3H,(H2,9,10,11,12,13)
InChIKeyKKRFBULBPQXLLP-UHFFFAOYSA-N
XLogP1.88
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.12
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide (CID 47283697) is 3-bromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide is O=C(Nc1ncn[nH]1)c1sccc1Br.
What is the InChIKey of 3-bromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide?
The InChIKey is KKRFBULBPQXLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN4OS/c8-4-1-2-14-5(4)6(13)11-7-9-3-10-12-7/h1-3H,(H2,9,10,11,12,13).
What are the key properties of 3-bromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide?
3-bromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide has a molecular weight of 273.12 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 47283697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).