(1Z)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one

C20H24N4OS — CID 24600723

About (1Z)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one

(1Z)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one (PubChem CID 24600723) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is (1Z)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one.

Molecular Properties

• Compound Name: (1Z)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
• PubChem CID: 24600723
• Molecular Formula: C20H24N4OS
• Molecular Weight: 368.51 g/mol
• Exact Mass: 368.17
• IUPAC Name: (1Z)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
• SMILES: CC(Sc1nncn1C1CC1)C(=O)/C=C1\N(C)c2ccccc2C1(C)C
• InChI: InChI=1S/C20H24N4OS/c1-13(26-19-22-21-12-24(19)14-9-10-14)17(25)11-18-20(2,3)15-7-5-6-8-16(15)23(18)4/h5-8,11-14H,9-10H2,1-4H3/b18-11-
• InChIKey: SIBMWESWLGTIGQ-WQRHYEAKSA-N
• XLogP: 3.97
• TPSA: 51.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.51
LogP ≤ 5	3.97
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 (1Z)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?

The IUPAC name of (1Z)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one (CID 24600723) is (1Z)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one.

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

The canonical SMILES for (1Z)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one is CC(Sc1nncn1C1CC1)C(=O)/C=C1\N(C)c2ccccc2C1(C)C.

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

The InChIKey is SIBMWESWLGTIGQ-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H24N4OS/c1-13(26-19-22-21-12-24(19)14-9-10-14)17(25)11-18-20(2,3)15-7-5-6-8-16(15)23(18)4/h5-8,11-14H,9-10H2,1-4H3/b18-11-.

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

(1Z)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one has a molecular weight of 368.51 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one is sourced from PubChem (CID 24600723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).