5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile

C₁₂H₆ClN₅S — CID 122479058

About 5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile

5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile (PubChem CID 122479058) has the molecular formula C₁₂H₆ClN₅S and a molecular weight of 287.74 g/mol. Its IUPAC name is 5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile
• PubChem CID: 122479058
• Molecular Formula: C₁₂H₆ClN₅S
• Molecular Weight: 287.74 g/mol
• Exact Mass: 287.00
• IUPAC Name: 5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile
• SMILES: N#Cc1n[nH]nc1-c1cc(-c2ccc(Cl)cc2)ns1
• InChI: InChI=1S/C12H6ClN5S/c13-8-3-1-7(2-4-8)9-5-11(19-17-9)12-10(6-14)15-18-16-12/h1-5H,(H,15,16,18)
• InChIKey: XXEMBEVXPMVFGR-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	287.74
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile?

The IUPAC name of 5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile (CID 122479058) is 5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile.

What is the SMILES notation for 5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile?

The canonical SMILES for 5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(-c2ccc(Cl)cc2)ns1.

What is the InChIKey of 5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile?

The InChIKey is XXEMBEVXPMVFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN5S/c13-8-3-1-7(2-4-8)9-5-11(19-17-9)12-10(6-14)15-18-16-12/h1-5H,(H,15,16,18).

What are the key properties of 5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile?

5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile has a molecular weight of 287.74 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122479058 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.