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

C7H4Br2N4OS — CID 19205209

IUPAC4,5-dibromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide
SMILESO=C(Nc1ncn[nH]1)c1cc(Br)c(Br)s1
InChIInChI=1S/C7H4Br2N4OS/c8-3-1-4(15-5(3)9)6(14)12-7-10-2-11-13-7/h1-2H,(H2,10,11,12,13,14)
InChIKeyQZFYBXRODNCPAN-UHFFFAOYSA-N
MW352.01 g/mol
LogP2.64
Rot. Bonds2

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

4,5-dibromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide (PubChem CID 19205209) has the molecular formula C7H4Br2N4OS and a molecular weight of 352.01 g/mol. Its IUPAC name is 4,5-dibromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide
PubChem CID19205209
Molecular FormulaC7H4Br2N4OS
Molecular Weight352.01 g/mol
Exact Mass349.85
IUPAC Name4,5-dibromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide
SMILESO=C(Nc1ncn[nH]1)c1cc(Br)c(Br)s1
InChIInChI=1S/C7H4Br2N4OS/c8-3-1-4(15-5(3)9)6(14)12-7-10-2-11-13-7/h1-2H,(H2,10,11,12,13,14)
InChIKeyQZFYBXRODNCPAN-UHFFFAOYSA-N
XLogP2.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.01
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide (CID 19205209) is 4,5-dibromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide is O=C(Nc1ncn[nH]1)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide?
The InChIKey is QZFYBXRODNCPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Br2N4OS/c8-3-1-4(15-5(3)9)6(14)12-7-10-2-11-13-7/h1-2H,(H2,10,11,12,13,14).
What are the key properties of 4,5-dibromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide?
4,5-dibromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide has a molecular weight of 352.01 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 19205209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).