(3Z)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

C22H26N4OS — CID 27629051

About (3Z)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

(3Z)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 27629051) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is (3Z)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

• Compound Name: (3Z)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
• PubChem CID: 27629051
• Molecular Formula: C22H26N4OS
• Molecular Weight: 394.54 g/mol
• Exact Mass: 394.18
• IUPAC Name: (3Z)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
• SMILES: CN1/C(=C\C(=O)CSc2nnc(C3CC3)n2C2CC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C22H26N4OS/c1-22(2)17-6-4-5-7-18(17)25(3)19(22)12-16(27)13-28-21-24-23-20(14-8-9-14)26(21)15-10-11-15/h4-7,12,14-15H,8-11,13H2,1-3H3/b19-12-
• InChIKey: OEINULDXWTYQKW-UNOMPAQXSA-N
• XLogP: 4.46
• TPSA: 51.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.54
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?

The IUPAC name of (3Z)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 27629051) is (3Z)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

What is the SMILES notation for (3Z)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?

The canonical SMILES for (3Z)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is CN1/C(=C\C(=O)CSc2nnc(C3CC3)n2C2CC2)C(C)(C)c2ccccc21.

What is the InChIKey of (3Z)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?

The InChIKey is OEINULDXWTYQKW-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-22(2)17-6-4-5-7-18(17)25(3)19(22)12-16(27)13-28-21-24-23-20(14-8-9-14)26(21)15-10-11-15/h4-7,12,14-15H,8-11,13H2,1-3H3/b19-12-.

What are the key properties of (3Z)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?

(3Z)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 394.54 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 27629051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).