5-bromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)furan-2-carboxamide

C10H11BrN4O2S — CID 952499

IUPAC5-bromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)furan-2-carboxamide
SMILESCCSc1nnc(C)n1NC(=O)c1ccc(Br)o1
InChIInChI=1S/C10H11BrN4O2S/c1-3-18-10-13-12-6(2)15(10)14-9(16)7-4-5-8(11)17-7/h4-5H,3H2,1-2H3,(H,14,16)
InChIKeyLYBSZYZROVCEGV-UHFFFAOYSA-N
MW331.20 g/mol
LogP2.44
Rot. Bonds4

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

5-bromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)furan-2-carboxamide (PubChem CID 952499) has the molecular formula C10H11BrN4O2S and a molecular weight of 331.20 g/mol. Its IUPAC name is 5-bromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)furan-2-carboxamide
PubChem CID952499
Molecular FormulaC10H11BrN4O2S
Molecular Weight331.20 g/mol
Exact Mass329.98
IUPAC Name5-bromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)furan-2-carboxamide
SMILESCCSc1nnc(C)n1NC(=O)c1ccc(Br)o1
InChIInChI=1S/C10H11BrN4O2S/c1-3-18-10-13-12-6(2)15(10)14-9(16)7-4-5-8(11)17-7/h4-5H,3H2,1-2H3,(H,14,16)
InChIKeyLYBSZYZROVCEGV-UHFFFAOYSA-N
XLogP2.44
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)furan-2-carboxamide?
The IUPAC name of 5-bromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)furan-2-carboxamide (CID 952499) is 5-bromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)furan-2-carboxamide is CCSc1nnc(C)n1NC(=O)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)furan-2-carboxamide?
The InChIKey is LYBSZYZROVCEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4O2S/c1-3-18-10-13-12-6(2)15(10)14-9(16)7-4-5-8(11)17-7/h4-5H,3H2,1-2H3,(H,14,16).
What are the key properties of 5-bromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)furan-2-carboxamide?
5-bromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)furan-2-carboxamide has a molecular weight of 331.20 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)furan-2-carboxamide is sourced from PubChem (CID 952499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).