3-[2-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C22H21N5O4S — CID 40862572

About 3-[2-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[2-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 40862572) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is 3-[2-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 3-[2-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
• PubChem CID: 40862572
• Molecular Formula: C22H21N5O4S
• Molecular Weight: 451.51 g/mol
• Exact Mass: 451.13
• IUPAC Name: 3-[2-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
• SMILES: CCCn1c(SCC(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccco2)n[nH]c1=O
• InChI: InChI=1S/C22H21N5O4S/c1-2-9-26-21(29)23-24-22(26)32-13-20(28)27-16(18-8-5-10-30-18)12-15(25-27)19-11-14-6-3-4-7-17(14)31-19/h3-8,10-11,16H,2,9,12-13H2,1H3,(H,23,29)/t16-/m1/s1
• InChIKey: LCRKVKISIACAJR-MRXNPFEDSA-N
• XLogP: 3.79
• TPSA: 109.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.51
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?

The IUPAC name of 3-[2-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 40862572) is 3-[2-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

What is the SMILES notation for 3-[2-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?

The canonical SMILES for 3-[2-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCC(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccco2)n[nH]c1=O.

What is the InChIKey of 3-[2-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?

The InChIKey is LCRKVKISIACAJR-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-2-9-26-21(29)23-24-22(26)32-13-20(28)27-16(18-8-5-10-30-18)12-15(25-27)19-11-14-6-3-4-7-17(14)31-19/h3-8,10-11,16H,2,9,12-13H2,1H3,(H,23,29)/t16-/m1/s1.

What are the key properties of 3-[2-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?

3-[2-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 451.51 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 40862572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).