1-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

C27H29ClN4O2S — CID 4178297

About 1-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

1-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 4178297) has the molecular formula C27H29ClN4O2S and a molecular weight of 509.08 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

• Compound Name: 1-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
• PubChem CID: 4178297
• Molecular Formula: C27H29ClN4O2S
• Molecular Weight: 509.08 g/mol
• Exact Mass: 508.17
• IUPAC Name: 1-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
• SMILES: CN1C(=CC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2CC2CCCO2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C27H29ClN4O2S/c1-27(2)22-8-4-5-9-23(22)31(3)24(27)15-20(33)17-35-26-30-29-25(18-10-12-19(28)13-11-18)32(26)16-21-7-6-14-34-21/h4-5,8-13,15,21H,6-7,14,16-17H2,1-3H3
• InChIKey: UMSDJINUYUPTLL-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 60.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.08
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 4178297) is 1-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

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

The canonical SMILES for 1-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is CN1C(=CC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2CC2CCCO2)C(C)(C)c2ccccc21.

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

The InChIKey is UMSDJINUYUPTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O2S/c1-27(2)22-8-4-5-9-23(22)31(3)24(27)15-20(33)17-35-26-30-29-25(18-10-12-19(28)13-11-18)32(26)16-21-7-6-14-34-21/h4-5,8-13,15,21H,6-7,14,16-17H2,1-3H3.

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

1-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 509.08 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 4178297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).