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

C9H9BrN4OS — CID 79964883

IUPAC5-bromo-4-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxamide
SMILESCc1nc(NC(=O)c2cc(C)c(Br)s2)n[nH]1
InChIInChI=1S/C9H9BrN4OS/c1-4-3-6(16-7(4)10)8(15)12-9-11-5(2)13-14-9/h3H,1-2H3,(H2,11,12,13,14,15)
InChIKeyKDZVYBGDCXWJTO-UHFFFAOYSA-N
MW301.17 g/mol
LogP2.50
Rot. Bonds2

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

5-bromo-4-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxamide (PubChem CID 79964883) has the molecular formula C9H9BrN4OS and a molecular weight of 301.17 g/mol. Its IUPAC name is 5-bromo-4-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-4-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxamide
PubChem CID79964883
Molecular FormulaC9H9BrN4OS
Molecular Weight301.17 g/mol
Exact Mass299.97
IUPAC Name5-bromo-4-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxamide
SMILESCc1nc(NC(=O)c2cc(C)c(Br)s2)n[nH]1
InChIInChI=1S/C9H9BrN4OS/c1-4-3-6(16-7(4)10)8(15)12-9-11-5(2)13-14-9/h3H,1-2H3,(H2,11,12,13,14,15)
InChIKeyKDZVYBGDCXWJTO-UHFFFAOYSA-N
XLogP2.50
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-4-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxamide (CID 79964883) is 5-bromo-4-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-4-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-4-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxamide is Cc1nc(NC(=O)c2cc(C)c(Br)s2)n[nH]1.
What is the InChIKey of 5-bromo-4-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxamide?
The InChIKey is KDZVYBGDCXWJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4OS/c1-4-3-6(16-7(4)10)8(15)12-9-11-5(2)13-14-9/h3H,1-2H3,(H2,11,12,13,14,15).
What are the key properties of 5-bromo-4-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxamide?
5-bromo-4-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxamide has a molecular weight of 301.17 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 79964883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).