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

C29H27ClN4OS — CID 2379023

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

(3Z)-1-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 2379023) has the molecular formula C29H27ClN4OS and a molecular weight of 515.08 g/mol. Its IUPAC name is (3Z)-1-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

• Compound Name: (3Z)-1-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
• PubChem CID: 2379023
• Molecular Formula: C29H27ClN4OS
• Molecular Weight: 515.08 g/mol
• Exact Mass: 514.16
• IUPAC Name: (3Z)-1-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
• SMILES: Cc1ccccc1-n1c(SCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C29H27ClN4OS/c1-19-9-5-7-11-24(19)34-27(20-13-15-21(30)16-14-20)31-32-28(34)36-18-22(35)17-26-29(2,3)23-10-6-8-12-25(23)33(26)4/h5-17H,18H2,1-4H3/b26-17-
• InChIKey: UPNWUNVAHURGMX-ONUIUJJFSA-N
• XLogP: 6.87
• TPSA: 51.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.08
LogP ≤ 5	6.87
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-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?

The IUPAC name of (3Z)-1-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 2379023) is (3Z)-1-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-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-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?

The canonical SMILES for (3Z)-1-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is Cc1ccccc1-n1c(SCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)nnc1-c1ccc(Cl)cc1.

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

The InChIKey is UPNWUNVAHURGMX-ONUIUJJFSA-N. The full InChI is InChI=1S/C29H27ClN4OS/c1-19-9-5-7-11-24(19)34-27(20-13-15-21(30)16-14-20)31-32-28(34)36-18-22(35)17-26-29(2,3)23-10-6-8-12-25(23)33(26)4/h5-17H,18H2,1-4H3/b26-17-.

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

(3Z)-1-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 515.08 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 2379023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).