N-[[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

C17H16BrN5O3S — CID 6495352

About N-[[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

N-[[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 6495352) has the molecular formula C17H16BrN5O3S and a molecular weight of 450.32 g/mol. Its IUPAC name is N-[[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
• PubChem CID: 6495352
• Molecular Formula: C17H16BrN5O3S
• Molecular Weight: 450.32 g/mol
• Exact Mass: 449.02
• IUPAC Name: N-[[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
• SMILES: Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccccc1Br
• InChI: InChI=1S/C17H16BrN5O3S/c1-23-14(9-19-16(25)13-7-4-8-26-13)21-22-17(23)27-10-15(24)20-12-6-3-2-5-11(12)18/h2-8H,9-10H2,1H3,(H,19,25)(H,20,24)
• InChIKey: MTLACMZGWYNDIE-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 102.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.32
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?

The IUPAC name of N-[[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 6495352) is N-[[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

What is the SMILES notation for N-[[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?

The canonical SMILES for N-[[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccccc1Br.

What is the InChIKey of N-[[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?

The InChIKey is MTLACMZGWYNDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O3S/c1-23-14(9-19-16(25)13-7-4-8-26-13)21-22-17(23)27-10-15(24)20-12-6-3-2-5-11(12)18/h2-8H,9-10H2,1H3,(H,19,25)(H,20,24).

What are the key properties of N-[[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?

N-[[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 450.32 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 6495352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).