(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one

C23H24N4OS — CID 7681743

About (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one

(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (PubChem CID 7681743) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
• PubChem CID: 7681743
• Molecular Formula: C23H24N4OS
• Molecular Weight: 404.54 g/mol
• Exact Mass: 404.17
• IUPAC Name: (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
• SMILES: CCn1c(Cc2ccccc2)nnc1S[C@H](C)C(=O)c1c(C)[nH]c2ccccc12
• InChI: InChI=1S/C23H24N4OS/c1-4-27-20(14-17-10-6-5-7-11-17)25-26-23(27)29-16(3)22(28)21-15(2)24-19-13-9-8-12-18(19)21/h5-13,16,24H,4,14H2,1-3H3/t16-/m1/s1
• InChIKey: JTHSJWRZSORJSM-MRXNPFEDSA-N
• XLogP: 5.04
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.54
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?

The IUPAC name of (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (CID 7681743) is (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.

What is the SMILES notation for (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?

The canonical SMILES for (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is CCn1c(Cc2ccccc2)nnc1S[C@H](C)C(=O)c1c(C)[nH]c2ccccc12.

What is the InChIKey of (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?

The InChIKey is JTHSJWRZSORJSM-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-4-27-20(14-17-10-6-5-7-11-17)25-26-23(27)29-16(3)22(28)21-15(2)24-19-13-9-8-12-18(19)21/h5-13,16,24H,4,14H2,1-3H3/t16-/m1/s1.

What are the key properties of (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?

(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one has a molecular weight of 404.54 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 7681743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).