(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one

C17H18N4OS — CID 8723559

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

(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one (PubChem CID 8723559) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
• PubChem CID: 8723559
• Molecular Formula: C17H18N4OS
• Molecular Weight: 326.43 g/mol
• Exact Mass: 326.12
• IUPAC Name: (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
• SMILES: Cc1nnc(S[C@@H](C)C(=O)c2c[nH]c3ccccc23)n1C1CC1
• InChI: InChI=1S/C17H18N4OS/c1-10(23-17-20-19-11(2)21(17)12-7-8-12)16(22)14-9-18-15-6-4-3-5-13(14)15/h3-6,9-10,12,18H,7-8H2,1-2H3/t10-/m0/s1
• InChIKey: DVBCGCIUNONKQW-JTQLQIEISA-N
• XLogP: 3.77
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.43
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one (CID 8723559) is (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one.

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

The canonical SMILES for (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one is Cc1nnc(S[C@@H](C)C(=O)c2c[nH]c3ccccc23)n1C1CC1.

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

The InChIKey is DVBCGCIUNONKQW-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18N4OS/c1-10(23-17-20-19-11(2)21(17)12-7-8-12)16(22)14-9-18-15-6-4-3-5-13(14)15/h3-6,9-10,12,18H,7-8H2,1-2H3/t10-/m0/s1.

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

(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one has a molecular weight of 326.43 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 8723559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).