5-[5-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-phenylthiadiazole

C19H17Cl2N5S2 — CID 142949001

About 5-[5-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-phenylthiadiazole

5-[5-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-phenylthiadiazole (PubChem CID 142949001) has the molecular formula C19H17Cl2N5S2 and a molecular weight of 450.42 g/mol. Its IUPAC name is 5-[5-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-phenylthiadiazole.

Molecular Properties

• Compound Name: 5-[5-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-phenylthiadiazole
• PubChem CID: 142949001
• Molecular Formula: C19H17Cl2N5S2
• Molecular Weight: 450.42 g/mol
• Exact Mass: 449.03
• IUPAC Name: 5-[5-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-phenylthiadiazole
• SMILES: CCn1c(SCC2=CC(Cl)C(Cl)C=C2)nnc1-c1snnc1-c1ccccc1
• InChI: InChI=1S/C19H17Cl2N5S2/c1-2-26-18(17-16(22-25-28-17)13-6-4-3-5-7-13)23-24-19(26)27-11-12-8-9-14(20)15(21)10-12/h3-10,14-15H,2,11H2,1H3
• InChIKey: DOIVMESZTMTZDC-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 56.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.42
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-phenylthiadiazole?

The IUPAC name of 5-[5-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-phenylthiadiazole (CID 142949001) is 5-[5-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-phenylthiadiazole.

What is the SMILES notation for 5-[5-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-phenylthiadiazole?

The canonical SMILES for 5-[5-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-phenylthiadiazole is CCn1c(SCC2=CC(Cl)C(Cl)C=C2)nnc1-c1snnc1-c1ccccc1.

What is the InChIKey of 5-[5-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-phenylthiadiazole?

The InChIKey is DOIVMESZTMTZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5S2/c1-2-26-18(17-16(22-25-28-17)13-6-4-3-5-7-13)23-24-19(26)27-11-12-8-9-14(20)15(21)10-12/h3-10,14-15H,2,11H2,1H3.

What are the key properties of 5-[5-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-phenylthiadiazole?

5-[5-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-phenylthiadiazole has a molecular weight of 450.42 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-phenylthiadiazole is sourced from PubChem (CID 142949001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).