N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

C20H16F2N4O2S — CID 26003169

About N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 26003169) has the molecular formula C20H16F2N4O2S and a molecular weight of 414.44 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 26003169
• Molecular Formula: C20H16F2N4O2S
• Molecular Weight: 414.44 g/mol
• Exact Mass: 414.10
• IUPAC Name: N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
• SMILES: C[C@@H](NC(=O)c1oc2ccccc2c1CSc1ncn[nH]1)c1ccc(F)cc1F
• InChI: InChI=1S/C20H16F2N4O2S/c1-11(13-7-6-12(21)8-16(13)22)25-19(27)18-15(9-29-20-23-10-24-26-20)14-4-2-3-5-17(14)28-18/h2-8,10-11H,9H2,1H3,(H,25,27)(H,23,24,26)/t11-/m1/s1
• InChIKey: PUWYYDYUNRRFQQ-LLVKDONJSA-N
• XLogP: 4.61
• TPSA: 83.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.44
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (CID 26003169) is N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is C[C@@H](NC(=O)c1oc2ccccc2c1CSc1ncn[nH]1)c1ccc(F)cc1F.

What is the InChIKey of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?

The InChIKey is PUWYYDYUNRRFQQ-LLVKDONJSA-N. The full InChI is InChI=1S/C20H16F2N4O2S/c1-11(13-7-6-12(21)8-16(13)22)25-19(27)18-15(9-29-20-23-10-24-26-20)14-4-2-3-5-17(14)28-18/h2-8,10-11H,9H2,1H3,(H,25,27)(H,23,24,26)/t11-/m1/s1.

What are the key properties of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?

N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 414.44 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 26003169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).