5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile

C₁₀H₁₁N₅S — CID 122478497

About 5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile

5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile (PubChem CID 122478497) has the molecular formula C₁₀H₁₁N₅S and a molecular weight of 233.30 g/mol. Its IUPAC name is 5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile
• PubChem CID: 122478497
• Molecular Formula: C₁₀H₁₁N₅S
• Molecular Weight: 233.30 g/mol
• Exact Mass: 233.07
• IUPAC Name: 5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile
• SMILES: CC(C)(C)c1nc(-c2n[nH]nc2C#N)cs1
• InChI: InChI=1S/C10H11N5S/c1-10(2,3)9-12-7(5-16-9)8-6(4-11)13-15-14-8/h5H,1-3H3,(H,13,14,15)
• InChIKey: JYNCDGOTNVBNJN-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	233.30
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile (CID 122478497) is 5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile.

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

The canonical SMILES for 5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile is CC(C)(C)c1nc(-c2n[nH]nc2C#N)cs1.

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

The InChIKey is JYNCDGOTNVBNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5S/c1-10(2,3)9-12-7(5-16-9)8-6(4-11)13-15-14-8/h5H,1-3H3,(H,13,14,15).

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

5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile has a molecular weight of 233.30 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122478497 — identifiers, structure, computed properties (public domain)

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