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

C20H24N4OS — CID 93145114

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

(1Z,3S)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one (PubChem CID 93145114) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is (1Z,3S)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one.

Molecular Properties

• Compound Name: (1Z,3S)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
• PubChem CID: 93145114
• Molecular Formula: C20H24N4OS
• Molecular Weight: 368.51 g/mol
• Exact Mass: 368.17
• IUPAC Name: (1Z,3S)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
• SMILES: C=CCn1cnnc1S[C@@H](C)C(=O)/C=C1\N(C)c2ccccc2C1(C)C
• InChI: InChI=1S/C20H24N4OS/c1-6-11-24-13-21-22-19(24)26-14(2)17(25)12-18-20(3,4)15-9-7-8-10-16(15)23(18)5/h6-10,12-14H,1,11H2,2-5H3/b18-12-/t14-/m0/s1
• InChIKey: WYYGFTSILXTWQU-HIXWQLQUSA-N
• XLogP: 3.83
• TPSA: 51.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.51
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z,3S)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?

The IUPAC name of (1Z,3S)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one (CID 93145114) is (1Z,3S)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one.

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

The canonical SMILES for (1Z,3S)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one is C=CCn1cnnc1S[C@@H](C)C(=O)/C=C1\N(C)c2ccccc2C1(C)C.

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

The InChIKey is WYYGFTSILXTWQU-HIXWQLQUSA-N. The full InChI is InChI=1S/C20H24N4OS/c1-6-11-24-13-21-22-19(24)26-14(2)17(25)12-18-20(3,4)15-9-7-8-10-16(15)23(18)5/h6-10,12-14H,1,11H2,2-5H3/b18-12-/t14-/m0/s1.

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

(1Z,3S)-3-[(4-prop-2-enyl-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 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3S)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one is sourced from PubChem (CID 93145114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).